Canonical Smiles : Cc(C)C1=Ccc2(C(Ccc(C2C1)(C)O)O)C
Inchi Key : Sozsxjhfvbbaoy-Tuvasfscsa-N
IUPAC : (1R,4S,4Ar,8Ar)-4,8A-Dimethyl-6-Propan-2-Yl-1,2,3,4A,5,8-Hexahydronaphthalene-1,4-Diol
Pubchem ID : 12313756
Smiles : CC(C)C1=CCC2(C)C(O)CCC(C)(O)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.19
Volume : 265.827
Density : 0.896
nHA : 2
nHD : 2
nRot : 1
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 4
TPSA : 40.46
logS : -2.647
logP: 2.991
logD7.4 : 2.708
ABSORPTION
Caco-2 Permeability : -4.313
MDCK Permeability : 0.0000188693
Pgp-inhibitor : 0.005
Pgp-substrate : 0.005
HIA : 0.006
F20% : 0.959
F30% : 0.195
DISTRIBUTION
PPB : 0.804887
VD : 1.362
BBB Penetration : 0.766
Fu : 0.171428
METABOLISM
CYP 1A2 inhibitor : 0.044
CYP 1A2 substrate : 0.27
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.889
CYP 2C9 inhibitor : 0.039
CYP 2C9 substrate : 0.473
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.3
CYP 3A4 inhibitor : 0.06
CYP 3A4 substrate : 0.289
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MEDICINAL CHEMISTRY
QED : 0.69
SAscore : 4.349
Fsp : 0.867
MCE-18 : 41.143
NPscore : 3.087
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.041
DILI : 0.072
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.09
FDAMDD : 0.135
Skin Sensitization : 0.034
Carcinogencity : 0.588
Eye Corrosion : 0.003
Eye Irritation : 0.038
Respiratory Toxicity : 0.563
Bioconcentration Factor : 1.34
IGC50 : 2.946
LC50FM : 3.643
LC50DM : 4.721
NR-AR : 0.033
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.01
NR-ER : 0.117
NR-ER-LBD : 0.105
NR-PPAR-gamma : 0.011
SR-ARE : 0.04
SR-ATAD5 : 0.004
SR-HSE : 0.033
SR-MMP : 0.724
SR-p53 : 0.014
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 : 14.136
t1/2 : 0.316
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