Canonical Smiles : CC1=CCC(C2=C1C=CC(=C2)C)C(C)C
Inchi Key : CUUMXRBKJIDIAY-ZDUSSCGKSA-N
IUPAC : (1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
Pubchem ID : 12302243
Smiles : CC1=CCC(C(C)C)c2cc(C)ccc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 200.16
Volume : 240.337
Density : 0.833
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 1
TPSA : 0
logS : -5.749
logP: 5.165
logD7.4 : 4.611
ABSORPTION
Caco-2 Permeability : -4.509
MDCK Permeability : 0.0000129272
Pgp-inhibitor : 0.876
Pgp-substrate : 0.006
HIA : 0.004
F20% : 0.237
F30% : 0.955
DISTRIBUTION
PPB : 0.956622
VD : 3.359
BBB Penetration : 0.65
Fu : 0.0536524
METABOLISM
CYP 1A2 inhibitor : 0.506
CYP 1A2 substrate : 0.928
CYP 2C19 inhibitor : 0.84
CYP 2C19 substrate : 0.92
CYP 2C9 inhibitor : 0.609
CYP 2C9 substrate : 0.829
CYP 2D6 inhibitor : 0.273
CYP 2D6 substrate : 0.881
CYP 3A4 inhibitor : 0.545
CYP 3A4 substrate : 0.703
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MEDICINAL CHEMISTRY
QED : 0.624
SAscore : 3.121
Fsp : 0.467
MCE-18 : 38.182
NPscore : 1.354
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 : 0.124
H-HT : 0.269
DILI : 0.041
AMES Toxicity : 0.072
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.2
Skin Sensitization : 0.353
Carcinogencity : 0.079
Eye Corrosion : 0.091
Eye Irritation : 0.875
Respiratory Toxicity : 0.039
Bioconcentration Factor : 3.063
IGC50 : 4.114
LC50FM : 4.58
LC50DM : 5.401
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.024
NR-Aromatase : 0.005
NR-ER : 0.249
NR-ER-LBD : 0.099
NR-PPAR-gamma : 0.003
SR-ARE : 0.021
SR-ATAD5 : 0.004
SR-HSE : 0.034
SR-MMP : 0.192
SR-p53 : 0.007
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 : 10.482
t1/2 : 0.113
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