Canonical Smiles : Cc1=Cc2=C(C=Cc(=C2C=C1)C)C(C)C
Inchi Key : Vmojihdtvztgdo-Uhfffaoysa-N
IUPAC : 1,6-Dimethyl-4-Propan-2-Ylnaphthalene
Pubchem ID : 10225
Smiles : Cc1ccc2c(C)ccc(C(C)C)c2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 198.14
Volume : 237.701
Density : 0.834
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 0
TPSA : 0
logS : -6.096
logP: 5.251
logD7.4 : 4.658
ABSORPTION
Caco-2 Permeability : -4.614
MDCK Permeability : 0.0000160869
Pgp-inhibitor : 0.761
Pgp-substrate : 0.022
HIA : 0.01
F20% : 0.902
F30% : 0.995
DISTRIBUTION
PPB : 0.976598
VD : 1.526
BBB Penetration : 0.604
Fu : 0.0161707
METABOLISM
CYP 1A2 inhibitor : 0.911
CYP 1A2 substrate : 0.946
CYP 2C19 inhibitor : 0.751
CYP 2C19 substrate : 0.857
CYP 2C9 inhibitor : 0.597
CYP 2C9 substrate : 0.786
CYP 2D6 inhibitor : 0.884
CYP 2D6 substrate : 0.935
CYP 3A4 inhibitor : 0.511
CYP 3A4 substrate : 0.581
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MEDICINAL CHEMISTRY
QED : 0.629
SAscore : 1.866
Fsp : 0.333
MCE-18 : 12
NPscore : 0.058
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.053
DILI : 0.693
AMES Toxicity : 0.661
Rat Oral Acute Toxicity : 0.136
FDAMDD : 0.82
Skin Sensitization : 0.269
Carcinogencity : 0.72
Eye Corrosion : 0.306
Eye Irritation : 0.991
Respiratory Toxicity : 0.1
Bioconcentration Factor : 2.955
IGC50 : 4.547
LC50FM : 4.915
LC50DM : 5.662
NR-AR : 0.054
NR-AR-LBD: 0.003
NR-AhR : 0.285
NR-Aromatase : 0.01
NR-ER : 0.364
NR-ER-LBD : 0.101
NR-PPAR-gamma : 0.004
SR-ARE : 0.055
SR-ATAD5 : 0.007
SR-HSE : 0.152
SR-MMP : 0.192
SR-p53 : 0.028
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.81
t1/2 : 0.098
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