Canonical Smiles : Cccccccc=Cc(C#Cc#Cc(C=C)O)O
Inchi Key : Qwcnqxnafcbllv-Ywaldvpysa-N
IUPAC : (3R,8S,9Z)-Heptadeca-1,9-Dien-4,6-Diyne-3,8-Diol
Pubchem ID : 5281148
Smiles : C=CC(O)C#CC#CC(O)C=CCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 260.18
Volume : 304.35
Density : 0.855
nHA : 2
nHD : 2
nRot : 8
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 4
Flexibility : 2
Stereo Centers : 2
TPSA : 40.46
logS : -3.866
logP: 4.37
logD7.4 : 3.561
ABSORPTION
Caco-2 Permeability : -4.179
MDCK Permeability : 0.00002499
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.724
F20% : 0.016
F30% : 0.997
DISTRIBUTION
PPB : 1.00741
VD : 1.3
BBB Penetration : 0.675
Fu : 0.0156841
METABOLISM
CYP 1A2 inhibitor : 0.609
CYP 1A2 substrate : 0.29
CYP 2C19 inhibitor : 0.902
CYP 2C19 substrate : 0.65
CYP 2C9 inhibitor : 0.88
CYP 2C9 substrate : 0.987
CYP 2D6 inhibitor : 0.046
CYP 2D6 substrate : 0.296
CYP 3A4 inhibitor : 0.857
CYP 3A4 substrate : 0.127
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MEDICINAL CHEMISTRY
QED : 0.4
SAscore : 4.118
Fsp : 0.529
MCE-18 : 2
NPscore : 2.391
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
H-HT : 0.027
DILI : 0.958
AMES Toxicity : 0.723
Rat Oral Acute Toxicity : 0.978
FDAMDD : 0.99
Skin Sensitization : 0.931
Carcinogencity : 0.201
Eye Corrosion : 0.521
Eye Irritation : 0.968
Respiratory Toxicity : 0.957
Bioconcentration Factor : 1.802
IGC50 : 5.059
LC50FM : 6.363
LC50DM : 7.68
NR-AR : 0.009
NR-AR-LBD: 0.004
NR-AhR : 0.043
NR-Aromatase : 0.934
NR-ER : 0.1
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.921
SR-ARE : 0.17
SR-ATAD5 : 0.005
SR-HSE : 0.791
SR-MMP : 0.823
SR-p53 : 0.74
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 4
EXCRETION
CL : 5.88
t1/2 : 0.195
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