NPs Basic Information

Name
Urea
Molecular Formula CH4N2O
IUPAC Name*
urea
SMILES
C(=O)(N)N
InChI
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
InChIKey
XSQUKJJJFZCRTK-UHFFFAOYSA-N
Synonyms
urea; carbamide; 57-13-6; Carbonyldiamide; Isourea; Ureophil; Carbonyldiamine; Ureaphil; Carbamimidic acid; Pseudourea; Urevert; Alphadrate; Aquadrate; Calmurid; Carbaderm; Keratinamin; Carbonyl diamide; Pastaron; Urepearl; Carbamide resin; Ultra Mide; Varioform ii; Aqua Care; Prespersion, 75 urea; B-I-K; basodexan; carmol; Harnstoff; Mocovina; Nutraplus; Supercel 3000; Aqua Care HP; Ureacin-20; Ureacin-10 lotion; Ureacin-40 Creme; Onychomal; Panafil; Hyanit; Caswell No. 902; Carbonyl Diamine; NCI-C02119; CCRIS 989; aminoketone; Aquacare; HSDB 163; Carbamimic acid; Bubber shet; Elaqua xx; Keratinamin Kowa; NSC 34375; Benural 70; EPA Pesticide Chemical Code 085702; UR; AI3-01202; Carbamide;Carbonyldiamide; MFCD00008022; NSC-34375; Azodicarboxylic acid-diamide; INS NO.927A; E927b; (NH2)2CO; INS-927A; 37955-36-5; Helicosol; CHEBI:16199; E-927A; 8W8T17847W; 4744-36-9; NCGC00090892-01; DSSTox_CID_1426; DSSTox_RID_76155; Mocovina [Czech]; DSSTox_GSID_21426; URE; Harnstoff [German]; Urea [JAN]; Ureum; Antisepsis bolus; Sterile Urea; CAS-57-13-6; Urea [USP:JAN]; UREA, ACS; EINECS 200-315-5; uree; Isoharnstoff; Cerovel; Karbamid; Urepeal; Uroderm; amino ketone; amino-ketone; Urea perhydrate; Pastaron soft; Urea, ultrapure; E-Cardamoni; Aquacare HP; UNII-8W8T17847W; Urepeal L; Carbamide solution; beta-I-k; Pastaron 10; Pastaron 20; Pastaron (TN); Pastaron 20 soft; carbonamidimidic acid; Carmol 40; Cerovel (Salt/Mix); Panafil (Salt/Mix); Rubinol ST 010; Urea, p.a.; Optigen 1200; Urea, 2M; Urea,(S); Spectrum_000672; UREA [VANDF]; WLN: ZVZ; Carbamimidic acid (VAN); Spectrum2_001192; Spectrum3_001791; Spectrum4_001168; Spectrum5_001862; Urea (JP17/USP); Urea, analytical standard; Urea, for electrophoresis; UREA [HPUS]; UREA [HSDB]; UREA [INCI]; Urea (8CI,9CI); UREA [FCC]; UREA [USP-RS]; UREA [WHO-DD]; Eucerin 10% Urea Lotion; CHEMBL985; UREA [II]; UREA [MART.]; UREA [MI]; EC 200-315-5; UREA [ORANGE BOOK]; H2N-CO-NH2; H2NC(O)NH2; UREA [EP MONOGRAPH]; UREA [USP IMPURITY]; Urea A.C.S. reagent grade; H2N-C(OH)=NH; BSPBio_003341; KBioGR_001775; KBioSS_001152; U-CORT COMPONENT UREA; UREA [USP MONOGRAPH]; Urea, puriss., 99.5%; MLS001076688; DivK1c_000086; H2N-C(=NH)-OH; HO-C(=NH)-NH2; SPECTRUM1500604; Urea, AR, >=99%; Urea, LR, >=99%; SPBio_001263; ALPHADERM COMPONENT UREA; GTPL4539; CARMOL HC COMPONENT UREA; DTXSID4021426; UREA COMPONENT OF U-CORT; Urea, >=99.0%; Urea, Molecular Biology Reagent; BDBM24961; CHEBI:48376; HMS500E08; KBio1_000086; KBio2_001152; KBio2_003720; KBio2_006288; KBio3_002843; CALMURID HC COMPONENT UREA; Urea 100 microg/mL in Methanol; NINDS_000086; HMS1921I17; HMS2092C08; HMS2232P21; Pharmakon1600-01500604; UREA COMPONENT OF ALPHADERM; component of Artra Ashy Skin Cream; UREA COMPONENT OF CARMOL HC; AMY37159; BCP30439; CS-B1800; HY-Y0271; NSC34375; STR00449; Urea, tested according to Ph.Eur.; ZINC8214514; Tox21_111036; Tox21_202158; Tox21_300035; c0165; CCG-40265; NSC757375; s3687; STL194286; UREA COMPONENT OF CALMURID HC; Urea, ReagentPlus(R), >=99.5%; AKOS009031424; Urea, NIST(R) SRM(R) 2141; Urea, SAJ first grade, >=98.0%; DB03904; NSC-757375; Urea, JIS special grade, >=99.0%; Urea, meets USP testing specifications; Urea, Vetec(TM) reagent grade, 99%; IDI1_000086; Basodexan pound>>Carmol pound>>Carbamide; NCGC00090892-02; NCGC00090892-03; NCGC00090892-04; NCGC00090892-05; NCGC00090892-06; NCGC00254181-01; NCGC00259707-01; SMR000499585; Urea, ACS reagent, 99.0-100.5%; 4,4-(3-Oxapentanediyldioxy)dibenzaldehyde; ALLANTOIN IMPURITY B [EP IMPURITY]; SBI-0051552.P002; Urea, BioReagent, suitable for cell culture; FLUOROURACIL IMPURITY G [EP IMPURITY]; FT-0645129; FT-0675737; FT-0675738; U0073; U0077; Urea, ReagentPlus(R), >=99.5%, pellets; EN300-19456; C00086; component of Artra Ashy Skin Cream (Salt/Mix); D00023; D70446; M02656; Q48318; Urea, p.a., ACS reagent, 99.0-100.5%; AB00052123_05; SR-01000762961; Urea, NIST(R) SRM(R) 912a, clinical standard; SR-01000762961-2; Urea, British Pharmacopoeia (BP) Reference Standard; Urea, European Pharmacopoeia (EP) Reference Standard; F0001-1490; Urea, BioUltra, for molecular biology, >=99.5% (T); Urea, BioXtra, pH 7.5-9.5 (20 C, 5 M in H2O); Urea, NIST SRM 2152, combustion calorimetric standard; Urea, United States Pharmacopeia (USP) Reference Standard; 6E4EB293-4363-4D38-BF3B-1397372C31E5; Urea, 8 M (after reconstitution with 16 mL high purity water); Urea, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.5%; Urea, Pharmaceutical Secondary Standard; Certified Reference Material; Urea, powder, BioReagent, for molecular biology, suitable for cell culture
CAS 57-13-6
PubChem CID 1176
ChEMBL ID CHEMBL985
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Organic carbonic acids an
        • Subclass: Ureas
          • Direct Parent: Ureas

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 60.056 ALogp: -1.4
HBD: 2 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 69.1 Aromatic Rings: 0
Heavy Atoms: 4 QED Weighted: 0.389

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.084 MDCK Permeability: 0.00106871
Pgp-inhibitor: 0 Pgp-substrate: 0.973
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.974 Plasma Protein Binding (PPB): 4.46%
Volume Distribution (VD): 0.842 Fu: 87.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.098 CYP1A2-substrate: 0.289
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.01 CYP2C9-substrate: 0.126
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.255
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.112

ADMET: Excretion

Clearance (CL): 5.847 Half-life (T1/2): 0.272

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.083
Drug-inuced Liver Injury (DILI): 0.275 AMES Toxicity: 0.071
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.297 Carcinogencity: 0.117
Eye Corrosion: 0.004 Eye Irritation: 0.583
Respiratory Toxicity: 0.028
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000682 0.313 D02XBW 1.000
ENC001220 0.278 D01BQK 0.727
ENC000376 0.250 D0F7NZ 0.417
ENC001760 0.250 D07CWD 0.357
ENC000008 0.231 D0M8AB 0.267
ENC000009 0.231 D09PUL 0.235
ENC001608 0.226 D04CRL 0.231
ENC000142 0.219 D01JIA 0.222
ENC000853 0.200 D0F5DO 0.219
ENC000137 0.192 D0Z4UY 0.214
*Note: the compound similarity was calculated by RDKIT.