Canonical Smiles : CC1=CC=C(C=C1)C(C)CCC=C(C)C
Inchi Key : VMYXUZSZMNBRCN-UHFFFAOYSA-N
IUPAC : 1-methyl-4-(6-methylhept-5-en-2-yl)benzene
Pubchem ID : 92139
Smiles : CC(C)=CCCC(C)c1ccc(C)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 202.17
Volume : 248.894
Density : 0.812
nHA : 0
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 7
Flexibility : 0.571
Stereo Centers : 1
TPSA : 0
logS : -5.841
logP: 5.9
logD7.4 : 4.767
ABSORPTION
Caco-2 Permeability : -4.375
MDCK Permeability : 0.0000129229
Pgp-inhibitor : 0.787
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.666
F30% : 0.831
DISTRIBUTION
PPB : 0.985855
VD : 4.736
BBB Penetration : 0.24
Fu : 0.0331083
METABOLISM
CYP 1A2 inhibitor : 0.95
CYP 1A2 substrate : 0.846
CYP 2C19 inhibitor : 0.851
CYP 2C19 substrate : 0.815
CYP 2C9 inhibitor : 0.826
CYP 2C9 substrate : 0.875
CYP 2D6 inhibitor : 0.456
CYP 2D6 substrate : 0.579
CYP 3A4 inhibitor : 0.503
CYP 3A4 substrate : 0.512
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MEDICINAL CHEMISTRY
QED : 0.612
SAscore : 2.435
Fsp : 0.467
MCE-18 : 14
NPscore : 0.873
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 : 0.028
H-HT : 0.515
DILI : 0.043
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.034
Skin Sensitization : 0.589
Carcinogencity : 0.089
Eye Corrosion : 0.49
Eye Irritation : 0.985
Respiratory Toxicity : 0.028
Bioconcentration Factor : 2.943
IGC50 : 4.312
LC50FM : 5.329
LC50DM : 6.034
NR-AR : 0.009
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.006
NR-ER : 0.208
NR-ER-LBD : 0.248
NR-PPAR-gamma : 0.003
SR-ARE : 0.021
SR-ATAD5 : 0.004
SR-HSE : 0.404
SR-MMP : 0.075
SR-p53 : 0.002
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 : 0
EXCRETION
CL : 12.748
t1/2 : 0.068
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