Canonical Smiles : CC1=CC=C(C=C1)C(=C)C
Inchi Key : MMSLOZQEMPDGPI-UHFFFAOYSA-N
IUPAC : 1-methyl-4-prop-1-en-2-ylbenzene
Pubchem ID : 62385
Smiles : CC1=CC=C(C=C1)C(=C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 132.09
Volume : 162.414
Density : 0.813
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 0
logS : -4.128
logP: 3.904
logD7.4 : 3.649
ABSORPTION
Caco-2 Permeability : -4.344
MDCK Permeability : 0.0000244406
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 0.850011
VD : 1.453
BBB Penetration : 0.891
Fu : 0.184758
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.929
CYP 2C19 inhibitor : 0.848
CYP 2C19 substrate : 0.708
CYP 2C9 inhibitor : 0.488
CYP 2C9 substrate : 0.799
CYP 2D6 inhibitor : 0.042
CYP 2D6 substrate : 0.783
CYP 3A4 inhibitor : 0.079
CYP 3A4 substrate : 0.407
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MEDICINAL CHEMISTRY
QED : 0.551
SAscore : 1.633
Fsp : 0.2
MCE-18 : 6
NPscore : -0.016
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.071
H-HT : 0.1
DILI : 0.347
AMES Toxicity : 0.068
Rat Oral Acute Toxicity : 0.095
FDAMDD : 0.054
Skin Sensitization : 0.818
Carcinogencity : 0.497
Eye Corrosion : 0.931
Eye Irritation : 0.991
Respiratory Toxicity : 0.052
Bioconcentration Factor : 2.215
IGC50 : 3.492
LC50FM : 3.981
LC50DM : 4.422
NR-AR : 0.016
NR-AR-LBD: 0.004
NR-AhR : 0.011
NR-Aromatase : 0.009
NR-ER : 0.148
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.004
SR-ARE : 0.029
SR-ATAD5 : 0.018
SR-HSE : 0.014
SR-MMP : 0.019
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.755
t1/2 : 0.568
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