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Name |
Isopropyl Palmitate
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Molecular Formula | C19H38O2 | |
IUPAC Name* |
propan-2-yl hexadecanoate
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SMILES |
CCCCCCCCCCCCCCCC(=O)OC(C)C
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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
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InChIKey |
XUGNVMKQXJXZCD-UHFFFAOYSA-N
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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
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CAS | 142-91-6 | |
PubChem CID | 8907 | |
ChEMBL ID | CHEMBL139055 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.16 | Plasma Protein Binding (PPB): | 97.71% |
Volume Distribution (VD): | 2.274 | Fu: | 1.84% |
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 |
Clearance (CL): | 5.162 | Half-life (T1/2): | 0.237 |
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 |
Similar NPs | Similar Drugs | ||||||
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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 |