NPs Basic Information

Name
P-Cresol
Molecular Formula C7H8O
IUPAC Name*
4-methylphenol
SMILES
CC1=CC=C(C=C1)O
InChI
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChIKey
IWDCLRJOBJJRNH-UHFFFAOYSA-N
Synonyms
P-CRESOL; 4-Methylphenol; 106-44-5; 4-Cresol; 4-Hydroxytoluene; Phenol, 4-methyl-; p-Methylphenol; para-Cresol; p-Hydroxytoluene; p-Tolyl alcohol; p-Kresol; p-Oxytoluene; p-Toluol; p-Cresylic acid; 1-Hydroxy-4-methylbenzene; Paracresol; p-Methylhydroxybenzene; 1-Methyl-4-hydroxybenzene; Paramethyl phenol; para-Cresylic acid; 4-methyl phenol; Cresol, para-; Cresol, p-; p-Kresol [German]; Cresol, p-isomer; FEMA No. 2337; CRESOL, PARA; p-Methyl phenol; 4-methyl-phenol; 4-methylphenol (p-cresol); NSC 3696; MFCD00002376; 1MXY2UM8NV; CHEMBL16645; CHEBI:17847; NSC-3696; NCGC00091519-04; TOLUENE,4-HYDROXY (PARA-CRESOL); p-Cresol [UN2076] [Poison, Corrosive]; DSSTox_CID_1869; DSSTox_RID_76375; DSSTox_GSID_21869; 27289-34-5; CAS-106-44-5; CCRIS 647; HSDB 1814; EINECS 203-398-6; UNII-1MXY2UM8NV; para cresol; p-Cresylate; p-methyl-phenol; AI3-00150; 4 -methylphenol; Cresol,p-; para-cresyl alcohol; Phenol, 4-methyI; p-Cresol, 99%; Spectrum_000850; p-Cresol, High Purity; 4-Methyl Phenol 99%; P-CRESOL [FHFI]; P-CRESOL [HSDB]; P-CRESOL [INCI]; Spectrum2_000765; Spectrum4_001740; Spectrum5_000540; P-CRESOL [MI]; SCHEMBL375; bmse000458; EC 203-398-6; DSSTox_RID_77380; DSSTox_RID_77554; NCIOpen2_001516; WLN: QR D1; DSSTox_GSID_24364; DSSTox_GSID_24858; KBioGR_002160; KBioSS_001330; 1-Hydroxyl 4-Methyl Benzene; p-Cresol, analytical standard; BIDD:ER0010; DivK1c_000381; SPECTRUM1500209; p-Cresol, >=99%, FG; SPBio_000810; SCHEMBL7812506; SGCUT00097; DTXSID7021869; HMS501D03; KBio1_000381; KBio2_001330; KBio2_003898; KBio2_006466; NSC3696; PARACRESOL [USP IMPURITY]; NINDS_000381; HMS1920A16; HMS2091I04; Pharmakon1600-01500209; ZINC897142; p-Cresol, for synthesis, 98.0%; 4-Methylphenol, analytical standard; NSC95259; to_000033; Tox21_113240; Tox21_113445; Tox21_200402; Tox21_201115; Tox21_300029; BDBM50008543; CCG-38990; NSC-95259; NSC756709; STL183323; AKOS000119005; Tox21_113445_1; DB01688; IDI1_000381; NCGC00013272-01; NCGC00091519-01; NCGC00091519-02; NCGC00091519-03; NCGC00091519-05; NCGC00091519-06; NCGC00091519-07; NCGC00091519-09; NCGC00253980-01; NCGC00257956-01; NCGC00258667-01; 4-Methylphenol 10 microg/mL in Methanol; PS-11958; CAS-1319-77-3; p-Cresol, JIS special grade, >=99.0%; SBI-0051322.P003; METACRESOL IMPURITY C [EP IMPURITY]; FT-0660000; 4-Methylphenol 100 microg/mL in Cyclohexane; EN300-19427; p-Cresol, puriss. p.a., >=99.0% (GC); AMYLMETACRESOL IMPURITY D [EP IMPURITY]; C01468; AB00051955_02; Q312251; SR-05000002037; J-001591; J-515803; SR-05000002037-1; F1908-0066; Z104473818; 2876-02-0
CAS 106-44-5
PubChem CID 2879
ChEMBL ID CHEMBL16645
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Cresols
          • Direct Parent: Para cresols

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: 108.14 ALogp: 1.9
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.54

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.341 MDCK Permeability: 0.00002350
Pgp-inhibitor: 0 Pgp-substrate: 0.099
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.08
30% Bioavailability (F30%): 0.046

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.226 Plasma Protein Binding (PPB): 68.24%
Volume Distribution (VD): 1.986 Fu: 24.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.908 CYP1A2-substrate: 0.906
CYP2C19-inhibitor: 0.653 CYP2C19-substrate: 0.647
CYP2C9-inhibitor: 0.152 CYP2C9-substrate: 0.878
CYP2D6-inhibitor: 0.349 CYP2D6-substrate: 0.885
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.346

ADMET: Excretion

Clearance (CL): 15.598 Half-life (T1/2): 0.894

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.038
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.048
Rat Oral Acute Toxicity: 0.748 Maximum Recommended Daily Dose: 0.048
Skin Sensitization: 0.689 Carcinogencity: 0.615
Eye Corrosion: 0.984 Eye Irritation: 0.995
Respiratory Toxicity: 0.42
*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
ENC001021 0.571 D03UOT 0.571
ENC000233 0.571 D0U5QK 0.486
ENC000318 0.567 D0W1RY 0.472
ENC000200 0.531 D02WAB 0.405
ENC000005 0.516 D0B3QM 0.405
ENC000221 0.516 D01CRB 0.390
ENC000740 0.515 D06GIP 0.342
ENC000072 0.486 D0S2BV 0.333
ENC000195 0.486 D0H6TP 0.320
ENC000199 0.485 D0Y7PG 0.310
*Note: the compound similarity was calculated by RDKIT.