Canonical Smiles : Ccccccc(Cc=Ccccccccc(=O)O)O
Inchi Key : Wbhhmmimdmubkc-Qjwntbnxsa-N
IUPAC : (Z,12R)-12-Hydroxyoctadec-9-Enoic Acid
Pubchem ID : 643684
Smiles : CCCCCCC(O)CC=CCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 298.25
Volume : 340.982
Density : 0.875
nHA : 3
nHD : 2
nRot : 15
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 2
Flexibility : 7.5
Stereo Centers : 1
TPSA : 57.53
logS : -4.38
logP: 5.459
logD7.4 : 2.86
ABSORPTION
Caco-2 Permeability : -4.999
MDCK Permeability : 0.0000360872
Pgp-inhibitor : 0.001
Pgp-substrate : 0.024
HIA : 0.025
F20% : 0.154
F30% : 0.204
DISTRIBUTION
PPB : 0.97543
VD : 0.502
BBB Penetration : 0.406
Fu : 0.0168984
METABOLISM
CYP 1A2 inhibitor : 0.088
CYP 1A2 substrate : 0.184
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.079
CYP 2C9 inhibitor : 0.196
CYP 2C9 substrate : 0.984
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.071
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.017
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MEDICINAL CHEMISTRY
QED : 0.327
SAscore : 2.699
Fsp : 0.833
MCE-18 : 2
NPscore : 1.614
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.028
DILI : 0.007
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.081
Skin Sensitization : 0.933
Carcinogencity : 0.073
Eye Corrosion : 0.929
Eye Irritation : 0.963
Respiratory Toxicity : 0.234
Bioconcentration Factor : 0.59
IGC50 : 4.569
LC50FM : 3.578
LC50DM : 4.183
NR-AR : 0.655
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.118
NR-ER : 0.145
NR-ER-LBD : 0.034
NR-PPAR-gamma : 0.985
SR-ARE : 0.244
SR-ATAD5 : 0.004
SR-HSE : 0.337
SR-MMP : 0.39
SR-p53 : 0.082
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 : 6.068
t1/2 : 0.742
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