NPs Basic Information

Name
Isopropyl Palmitate
Molecular Formula C19H38O2
IUPAC Name*
propan-2-yl hexadecanoate
SMILES
CCCCCCCCCCCCCCCC(=O)OC(C)C
InChI
InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3
InChIKey
XUGNVMKQXJXZCD-UHFFFAOYSA-N
Synonyms
ISOPROPYL PALMITATE; 142-91-6; Isopropyl hexadecanoate; Hexadecanoic acid, 1-methylethyl ester; Isopalm; Deltyl prime; Wickenol 111; Deltyl; Emerest 2316; Isopal; Propal; Tegester isopalm; Ja-fa ippkessco; Sinnoester PIT; Crodamol IPP; Plymouth IPP; Starfol IPP; Unimate IPP; Kessco IPP; Emcol-IP; Isopropyl n-hexadecanoate; Stepan D-70; Palmitic acid, isopropyl ester; Nikkol IPP; Estol 103; Usaf ke-5; 1-Methylethyl hexadecanoate; JA-FA Ipp; Kessco isopropyl palmitate; propan-2-yl hexadecanoate; Hexadecanoic acid, isopropyl ester; Hariol ipp; Tegosoft P; Liponate IPP; Lexol IPP; NSC 69169; Palmitic Acid Isopropyl Ester; 2-propyl hexadecanoate; Estol 1517; Isopropyl palmitate (NF); Isopropyl palmitate [NF]; NSC-69169; 8CRQ2TH63M; CHEBI:84262; Isopropyl ester of hexadecanoic acid; NCGC00164128-01; WE(2:0(1Me)/16:0); DSSTox_CID_7104; DSSTox_RID_78312; DSSTox_GSID_27104; CAS-142-91-6; HSDB 2647; EINECS 205-571-1; MFCD00008993; UNII-8CRQ2TH63M; BRN 1786567; AI3-05733; iso-propylpalmitate; isopropyl-palmitate; palmitic acid isopropyl; Radia 7200; EC 205-571-1; 1-methylethyl hexandecanoate; SCHEMBL7743; Palmitic acid-isopropyl ester; 4-02-00-01167 (Beilstein Handbook Reference); Isopropyl palmitate, >=90%; CHEMBL139055; IPP 90; DTXSID9027104; ISOPROPYL PALMITATE [II]; Hexadecanoic acid isopropyl ester; ISOPROPYL PALMITATE [HSDB]; ISOPROPYL PALMITATE [INCI]; WLN: 15VOY1 & 1; ISOPROPYL PALMITATE [VANDF]; ISOPROPYL PALMITATE [MART.]; NSC69169; ZINC8214589; Tox21_112085; Tox21_202558; ISOPROPYL PALMITATE [USP-RS]; ISOPROPYL PALMITATE [WHO-DD]; LMFA07010675; AKOS015902011; Tox21_112085_1; ISOPROPYL PALMITATE [EP IMPURITY]; NCGC00164128-02; NCGC00260107-01; BS-15396; Hexadecanoic acidisopropyl n-hexadecanoate; ISOPROPYL PALMITATE [EP MONOGRAPH]; Isopropyl palmitate, technical grade, 90%; DB-042654; FT-0631830; P0005; 1-Methylethyl ester1-methylethyl hexandecanoate; D04632; A885074; SR-01000944752; J-007718; Q2631777; SR-01000944752-1; Isopropyl hexadecanoate, European Pharmacopoeia (EP) Reference Standard; Isopropyl palmitate, United States Pharmacopeia (USP) Reference Standard; Isopropyl palmitate, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 142-91-6
PubChem CID 8907
ChEMBL ID CHEMBL139055
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid esters

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: 298.5 ALogp: 8.2
HBD: 0 HBA: 2
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 21 QED Weighted: 0.258

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.745 MDCK Permeability: 0.00001550
Pgp-inhibitor: 0.016 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 0.901
30% Bioavailability (F30%): 0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.16 Plasma Protein Binding (PPB): 97.71%
Volume Distribution (VD): 2.274 Fu: 1.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.227 CYP1A2-substrate: 0.18
CYP2C19-inhibitor: 0.358 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.167 CYP2C9-substrate: 0.958
CYP2D6-inhibitor: 0.057 CYP2D6-substrate: 0.009
CYP3A4-inhibitor: 0.228 CYP3A4-substrate: 0.06

ADMET: Excretion

Clearance (CL): 5.162 Half-life (T1/2): 0.237

ADMET: Toxicity

hERG Blockers: 0.106 Human Hepatotoxicity (H-HT): 0.022
Drug-inuced Liver Injury (DILI): 0.383 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.954 Carcinogencity: 0.063
Eye Corrosion: 0.978 Eye Irritation: 0.966
Respiratory Toxicity: 0.834
*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
ENC000247 0.898 D07ILQ 0.630
ENC000271 0.794 D0Z5SM 0.548
ENC000496 0.758 D00FGR 0.506
ENC000419 0.758 D00AOJ 0.482
ENC000560 0.746 D05ATI 0.472
ENC000848 0.735 D0O1PH 0.471
ENC000280 0.725 D00MLW 0.444
ENC000575 0.725 D0T9TJ 0.427
ENC000873 0.722 D0H2YX 0.420
ENC000489 0.719 D0P1RL 0.398
*Note: the compound similarity was calculated by RDKIT.