Canonical Smiles : CC(=CCCC(C)(C=C)O)C
Inchi Key : CDOSHBSSFJOMGT-SNVBAGLBSA-N
IUPAC : (3S)-3,7-dimethylocta-1,6-dien-3-ol
Pubchem ID : 67179
Smiles : C=CC(C)(O)CCC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 185.034
Density : 0.833
nHA : 1
nHD : 1
nRot : 4
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 1
TPSA : 20.23
logS : -2.372
logP: 2.978
logD7.4 : 2.426
ABSORPTION
Caco-2 Permeability : -4.375
MDCK Permeability : 0.0000226819
Pgp-inhibitor : 0.024
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.133
F30% : 0.019
DISTRIBUTION
PPB : 0.853698
VD : 1.509
BBB Penetration : 0.953
Fu : 0.186691
METABOLISM
CYP 1A2 inhibitor : 0.163
CYP 1A2 substrate : 0.281
CYP 2C19 inhibitor : 0.242
CYP 2C19 substrate : 0.832
CYP 2C9 inhibitor : 0.042
CYP 2C9 substrate : 0.768
CYP 2D6 inhibitor : 0.05
CYP 2D6 substrate : 0.112
CYP 3A4 inhibitor : 0.3
CYP 3A4 substrate : 0.285
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MEDICINAL CHEMISTRY
QED : 0.617
SAscore : 3.432
Fsp : 0.6
MCE-18 : 4
NPscore : 3.045
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 : 0.019
H-HT : 0.338
DILI : 0.022
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.019
Skin Sensitization : 0.631
Carcinogencity : 0.236
Eye Corrosion : 0.607
Eye Irritation : 0.988
Respiratory Toxicity : 0.039
Bioconcentration Factor : 1.347
IGC50 : 2.192
LC50FM : 3.547
LC50DM : 5.056
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.01
NR-ER : 0.112
NR-ER-LBD : 0.045
NR-PPAR-gamma : 0.003
SR-ARE : 0.034
SR-ATAD5 : 0.005
SR-HSE : 0.272
SR-MMP : 0.315
SR-p53 : 0.007
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 : 1
EXCRETION
CL : 9.738
t1/2 : 0.493
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