Canonical Smiles : CC(C)C1CCC2(CCCC(=O)C2(C1)C)C
Inchi Key : HDVXJTYHXDVWQO-SNPRPXQTSA-N
IUPAC : (4aS,7R,8aR)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
Pubchem ID : 10198387
Smiles : CC(C)C1CCC2(C)CCCC(=O)C2(C)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 257.037
Density : 0.864
nHA : 1
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 3
TPSA : 17.07
logS : -4.327
logP: 3.998
logD7.4 : 3.949
ABSORPTION
Caco-2 Permeability : -4.593
MDCK Permeability : 0.0000144764
Pgp-inhibitor : 0.03
Pgp-substrate : 0
HIA : 0.005
F20% : 0.453
F30% : 0.741
DISTRIBUTION
PPB : 0.945745
VD : 1.239
BBB Penetration : 0.816
Fu : 0.037962
METABOLISM
CYP 1A2 inhibitor : 0.102
CYP 1A2 substrate : 0.831
CYP 2C19 inhibitor : 0.314
CYP 2C19 substrate : 0.958
CYP 2C9 inhibitor : 0.308
CYP 2C9 substrate : 0.545
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.32
CYP 3A4 inhibitor : 0.686
CYP 3A4 substrate : 0.815
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MEDICINAL CHEMISTRY
QED : 0.649
SAscore : 3.933
Fsp : 0.933
MCE-18 : 39.31
NPscore : 2.162
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.362
DILI : 0.046
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.038
Skin Sensitization : 0.087
Carcinogencity : 0.081
Eye Corrosion : 0.602
Eye Irritation : 0.929
Respiratory Toxicity : 0.831
Bioconcentration Factor : 1.087
IGC50 : 3.18
LC50FM : 3.186
LC50DM : 4.411
NR-AR : 0.022
NR-AR-LBD: 0.005
NR-AhR : 0.005
NR-Aromatase : 0.051
NR-ER : 0.279
NR-ER-LBD : 0.197
NR-PPAR-gamma : 0.052
SR-ARE : 0.029
SR-ATAD5 : 0.003
SR-HSE : 0.045
SR-MMP : 0.079
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.15
t1/2 : 0.577
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