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Details of : 3-methyl-6- hydroxy-heneicos-3-enyl Acetate
Canonical Smiles : C(C)(=O)OCCC(=CCC(CCCCCCCCCCCCCCC)O)C
Inchi Key : RFJLJZSZPKLRHG-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : CCCCCCCCCCCCCCCC(O)CC=C(C)CCOC(C)=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 382.34
Volume : 444.758
Density : 0.86
nHA : 3
nHD : 1
nRot : 20
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 2
Flexibility : 10
Stereo Centers : 1
TPSA : 46.53
logS : -6.303
logP: 8.425
logD7.4 : 4.444
ABSORPTION
Caco-2 Permeability : -4.777
MDCK Permeability : 0.0000207813
Pgp-inhibitor : 0.014
Pgp-substrate : 0.676
HIA : 0.005
F20% : 0.976
F30% : 0.977
DISTRIBUTION
PPB : 0.98292
VD : 1.633
BBB Penetration : 0.075
Fu : 0.0237424
METABOLISM
CYP 1A2 inhibitor : 0.259
CYP 1A2 substrate : 0.16
CYP 2C19 inhibitor : 0.304
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.156
CYP 2C9 substrate : 0.899
CYP 2D6 inhibitor : 0.049
CYP 2D6 substrate : 0.027
CYP 3A4 inhibitor : 0.321
CYP 3A4 substrate : 0.054
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MEDICINAL CHEMISTRY
QED : 0.147
SAscore : 2.898
Fsp : 0.875
MCE-18 : 3
NPscore : 1.142
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.082
H-HT : 0.022
DILI : 0.048
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.131
Skin Sensitization : 0.968
Carcinogencity : 0.062
Eye Corrosion : 0.668
Eye Irritation : 0.962
Respiratory Toxicity : 0.214
Bioconcentration Factor : 1.655
IGC50 : 5.494
LC50FM : 4.431
LC50DM : 5.753
NR-AR : 0.353
NR-AR-LBD: 0.003
NR-AhR : 0.006
NR-Aromatase : 0.285
NR-ER : 0.27
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.173
SR-ARE : 0.243
SR-ATAD5 : 0.003
SR-HSE : 0.505
SR-MMP : 0.353
SR-p53 : 0.101
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.793
t1/2 : 0.128
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