Canonical Smiles : Cc1=C2Cc(Ccc2(Ccc1=O)C)C(C)(C)O
Inchi Key : Zwswpqhkdldidl-Abaiwwiysa-N
IUPAC : (4As,7R)-7-(2-Hydroxypropan-2-Yl)-1,4A-Dimethyl-3,4,5,6,7,8-Hexahydronaphthalen-2-One
Pubchem ID : 11770473
Smiles : CC1=C2CC(C(C)(C)O)CCC2(C)CCC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 236.18
Volume : 263.191
Density : 0.897
nHA : 2
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 2
TPSA : 37.3
logS : -3.252
logP: 2.922
logD7.4 : 2.775
ABSORPTION
Caco-2 Permeability : -4.601
MDCK Permeability : 0.0000192746
Pgp-inhibitor : 0.307
Pgp-substrate : 0
HIA : 0.005
F20% : 0.008
F30% : 0.006
DISTRIBUTION
PPB : 0.863111
VD : 0.64
BBB Penetration : 0.442
Fu : 0.206052
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.429
CYP 2C19 inhibitor : 0.079
CYP 2C19 substrate : 0.884
CYP 2C9 inhibitor : 0.078
CYP 2C9 substrate : 0.432
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.325
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.38
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MEDICINAL CHEMISTRY
QED : 0.759
SAscore : 3.884
Fsp : 0.8
MCE-18 : 40.296
NPscore : 2.682
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.149
DILI : 0.032
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.077
FDAMDD : 0.121
Skin Sensitization : 0.042
Carcinogencity : 0.126
Eye Corrosion : 0.053
Eye Irritation : 0.213
Respiratory Toxicity : 0.905
Bioconcentration Factor : 0.409
IGC50 : 2.278
LC50FM : 2.902
LC50DM : 3.557
NR-AR : 0.143
NR-AR-LBD: 0.005
NR-AhR : 0.006
NR-Aromatase : 0.347
NR-ER : 0.107
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.007
SR-ARE : 0.071
SR-ATAD5 : 0.005
SR-HSE : 0.029
SR-MMP : 0.09
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.387
t1/2 : 0.449
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