Canonical Smiles : Cc1=Cc2=C(Cc(Cc2)(C)C)C=C1
Inchi Key : Vtrhhonbtfdyou-Uhfffaoysa-N
IUPAC : 3,3,7-Trimethyl-2,4-Dihydro-1H-Naphthalene
Pubchem ID : 53249763
Smiles : Cc1ccc2c(c1)CCC(C)(C)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 174.14
Volume : 208.382
Density : 0.836
nHA : 0
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 0
TPSA : 0
logS : -5.42
logP: 4.887
logD7.4 : 3.956
ABSORPTION
Caco-2 Permeability : -4.558
MDCK Permeability : 0.0000171778
Pgp-inhibitor : 0.623
Pgp-substrate : 0
HIA : 0.006
F20% : 0.02
F30% : 0.093
DISTRIBUTION
PPB : 0.945724
VD : 1.381
BBB Penetration : 0.915
Fu : 0.0579707
METABOLISM
CYP 1A2 inhibitor : 0.546
CYP 1A2 substrate : 0.931
CYP 2C19 inhibitor : 0.805
CYP 2C19 substrate : 0.838
CYP 2C9 inhibitor : 0.337
CYP 2C9 substrate : 0.867
CYP 2D6 inhibitor : 0.397
CYP 2D6 substrate : 0.926
CYP 3A4 inhibitor : 0.158
CYP 3A4 substrate : 0.355
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MEDICINAL CHEMISTRY
QED : 0.564
SAscore : 2.114
Fsp : 0.538
MCE-18 : 28.8
NPscore : 0.382
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 : 0.041
H-HT : 0.146
DILI : 0.122
AMES Toxicity : 0.047
Rat Oral Acute Toxicity : 0.109
FDAMDD : 0.334
Skin Sensitization : 0.259
Carcinogencity : 0.351
Eye Corrosion : 0.406
Eye Irritation : 0.947
Respiratory Toxicity : 0.106
Bioconcentration Factor : 2.876
IGC50 : 4.232
LC50FM : 4.415
LC50DM : 5.191
NR-AR : 0.022
NR-AR-LBD: 0.003
NR-AhR : 0.058
NR-Aromatase : 0.021
NR-ER : 0.36
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.041
SR-ARE : 0.043
SR-ATAD5 : 0.01
SR-HSE : 0.021
SR-MMP : 0.026
SR-p53 : 0.003
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 : 7.395
t1/2 : 0.209
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