Canonical Smiles : Cccccc=Ccc=Ccc=Cccccc(=O)O
Inchi Key : Vzccetwtmqhepk-Qnebeihssa-N
IUPAC : (6Z,9Z,12Z)-Octadeca-6,9,12-Trienoic Acid
Pubchem ID : 5280933
Smiles : CCCCCC=CCC=CCC=CCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.22
Volume : 326.919
Density : 0.851
nHA : 2
nHD : 1
nRot : 13
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 4
Flexibility : 3.25
Stereo Centers : 0
TPSA : 37.3
logS : -4.975
logP: 6.193
logD7.4 : 3.782
ABSORPTION
Caco-2 Permeability : -4.611
MDCK Permeability : 0.00000482858
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.008
F20% : 0.003
F30% : 0.845
DISTRIBUTION
PPB : 0.971466
VD : 0.6
BBB Penetration : 0.292
Fu : 0.0233796
METABOLISM
CYP 1A2 inhibitor : 0.128
CYP 1A2 substrate : 0.157
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.363
CYP 2C9 substrate : 0.986
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.112
CYP 3A4 inhibitor : 0.137
CYP 3A4 substrate : 0.022
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MEDICINAL CHEMISTRY
QED : 0.348
SAscore : 2.55
Fsp : 0.611
MCE-18 : 0
NPscore : 1.134
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 : 0.002
H-HT : 0.006
DILI : 0.007
AMES Toxicity : 0.163
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.018
Skin Sensitization : 0.968
Carcinogencity : 0.094
Eye Corrosion : 0.988
Eye Irritation : 0.985
Respiratory Toxicity : 0.664
Bioconcentration Factor : 0.522
IGC50 : 3.59
LC50FM : 4.835
LC50DM : 4.07
NR-AR : 0.725
NR-AR-LBD: 0.027
NR-AhR : 0.012
NR-Aromatase : 0.064
NR-ER : 0.113
NR-ER-LBD : 0.041
NR-PPAR-gamma : 0.982
SR-ARE : 0.395
SR-ATAD5 : 0.005
SR-HSE : 0.703
SR-MMP : 0.219
SR-p53 : 0.049
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 : 5.02
t1/2 : 0.713
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