Canonical Smiles : CCCCCCCCC=CCCCCCCCC(=O)O
Inchi Key : ZQPPMHVWECSIRJ-KTKRTIGZSA-N
IUPAC : (Z)-octadec-9-enoic acid
Pubchem ID : 445639
Smiles : CCCCCCCCC=CCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.26
Volume : 332.192
Density : 0.85
nHA : 2
nHD : 1
nRot : 15
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 7.5
Stereo Centers : 0
TPSA : 37.3
logS : -5.559
logP: 7.131
logD7.4 : 3.549
ABSORPTION
Caco-2 Permeability : -4.922
MDCK Permeability : 0.00002321
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.007
F20% : 0.116
F30% : 0.658
DISTRIBUTION
PPB : 0.987626
VD : 0.74
BBB Penetration : 0.101
Fu : 0.0123849
METABOLISM
CYP 1A2 inhibitor : 0.32
CYP 1A2 substrate : 0.183
CYP 2C19 inhibitor : 0.184
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.256
CYP 2C9 substrate : 0.99
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.067
CYP 3A4 inhibitor : 0.054
CYP 3A4 substrate : 0.016
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MEDICINAL CHEMISTRY
QED : 0.291
SAscore : 2.033
Fsp : 0.833
MCE-18 : 0
NPscore : 0.869
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 : 0.038
H-HT : 0.018
DILI : 0.013
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.013
Skin Sensitization : 0.951
Carcinogencity : 0.084
Eye Corrosion : 0.978
Eye Irritation : 0.97
Respiratory Toxicity : 0.704
Bioconcentration Factor : 1.479
IGC50 : 5.018
LC50FM : 4.794
LC50DM : 4.47
NR-AR : 0.474
NR-AR-LBD: 0.003
NR-AhR : 0.009
NR-Aromatase : 0.149
NR-ER : 0.243
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.983
SR-ARE : 0.3
SR-ATAD5 : 0.005
SR-HSE : 0.447
SR-MMP : 0.615
SR-p53 : 0.069
Acute/Aquatic Toxicity Rule : 0
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 : 2.573
t1/2 : 0.546
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