Canonical Smiles : Cc(=C)C=Ccc(C)(C=C)O
Inchi Key : Zjiqijiqbtvtdy-Votsokgwsa-N
IUPAC : (5E)-3,7-Dimethylocta-1,5,7-Trien-3-Ol
Pubchem ID : 5366264
Smiles : C=CC(C)(O)CC=CC(=C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 182.397
Density : 0.834
nHA : 1
nHD : 1
nRot : 4
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 3
Flexibility : 1.333
Stereo Centers : 1
TPSA : 20.23
logS : -1.721
logP: 2.392
logD7.4 : 1.712
ABSORPTION
Caco-2 Permeability : -4.346
MDCK Permeability : 0.0000313323
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.003
F30% : 0.001
DISTRIBUTION
PPB : 0.699795
VD : 1.626
BBB Penetration : 0.997
Fu : 0.331437
METABOLISM
CYP 1A2 inhibitor : 0.048
CYP 1A2 substrate : 0.447
CYP 2C19 inhibitor : 0.062
CYP 2C19 substrate : 0.832
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.409
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.308
CYP 3A4 inhibitor : 0.244
CYP 3A4 substrate : 0.376
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MEDICINAL CHEMISTRY
QED : 0.484
SAscore : 3.953
Fsp : 0.4
MCE-18 : 4
NPscore : 2.87
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.159
DILI : 0.015
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.129
FDAMDD : 0.609
Skin Sensitization : 0.953
Carcinogencity : 0.379
Eye Corrosion : 0.589
Eye Irritation : 0.991
Respiratory Toxicity : 0.581
Bioconcentration Factor : 0.807
IGC50 : 2.049
LC50FM : 3.19
LC50DM : 3.908
NR-AR : 0.022
NR-AR-LBD: 0.009
NR-AhR : 0.007
NR-Aromatase : 0.043
NR-ER : 0.083
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.006
SR-ARE : 0.155
SR-ATAD5 : 0.02
SR-HSE : 0.083
SR-MMP : 0.076
SR-p53 : 0.066
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.467
t1/2 : 0.776
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