Canonical Smiles : CC1CCC(C2=C1C=CC(=C2)C)C(C)C
Inchi Key : PGTJIOWQJWHTJJ-QWHCGFSZSA-N
IUPAC : (1S,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene
Pubchem ID : 6429022
Smiles : Cc1ccc2c(c1)C(C(C)C)CCC2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 202.17
Volume : 242.974
Density : 0.832
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 2
TPSA : 0
logS : -5.954
logP: 5.166
logD7.4 : 4.73
ABSORPTION
Caco-2 Permeability : -4.508
MDCK Permeability : 0.0000141335
Pgp-inhibitor : 0.502
Pgp-substrate : 0.004
HIA : 0.004
F20% : 0.607
F30% : 0.987
DISTRIBUTION
PPB : 0.978034
VD : 2.946
BBB Penetration : 0.562
Fu : 0.0282398
METABOLISM
CYP 1A2 inhibitor : 0.384
CYP 1A2 substrate : 0.939
CYP 2C19 inhibitor : 0.634
CYP 2C19 substrate : 0.954
CYP 2C9 inhibitor : 0.494
CYP 2C9 substrate : 0.864
CYP 2D6 inhibitor : 0.09
CYP 2D6 substrate : 0.854
CYP 3A4 inhibitor : 0.47
CYP 3A4 substrate : 0.794
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MEDICINAL CHEMISTRY
QED : 0.622
SAscore : 3.126
Fsp : 0.6
MCE-18 : 40
NPscore : 1.021
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 : 0.046
H-HT : 0.114
DILI : 0.178
AMES Toxicity : 0.216
Rat Oral Acute Toxicity : 0.175
FDAMDD : 0.233
Skin Sensitization : 0.067
Carcinogencity : 0.147
Eye Corrosion : 0.019
Eye Irritation : 0.669
Respiratory Toxicity : 0.112
Bioconcentration Factor : 3.001
IGC50 : 4.474
LC50FM : 5.066
LC50DM : 5.625
NR-AR : 0.013
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.009
NR-ER : 0.287
NR-ER-LBD : 0.316
NR-PPAR-gamma : 0.003
SR-ARE : 0.019
SR-ATAD5 : 0.003
SR-HSE : 0.025
SR-MMP : 0.11
SR-p53 : 0.004
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 : 7.286
t1/2 : 0.069
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