Canonical Smiles : CC1CCCC2(C1CC(CC2)C(C)C)C
Inchi Key : DYEQPYSFRWUNNV-APIJFGDWSA-N
IUPAC : (3R,4aS,5R,8aR)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
Pubchem ID : 193299
Smiles : CC(C)C1CCC2(C)CCCC(C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 208.22
Volume : 250.883
Density : 0.83
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 4
TPSA : 0
logS : -6.093
logP: 5.564
logD7.4 : 5.099
ABSORPTION
Caco-2 Permeability : -4.533
MDCK Permeability : 0.00000972651
Pgp-inhibitor : 0.007
Pgp-substrate : 0
HIA : 0.003
F20% : 0.252
F30% : 0.906
DISTRIBUTION
PPB : 0.980058
VD : 2.313
BBB Penetration : 0.731
Fu : 0.0218297
METABOLISM
CYP 1A2 inhibitor : 0.195
CYP 1A2 substrate : 0.778
CYP 2C19 inhibitor : 0.256
CYP 2C19 substrate : 0.952
CYP 2C9 inhibitor : 0.288
CYP 2C9 substrate : 0.587
CYP 2D6 inhibitor : 0.027
CYP 2D6 substrate : 0.386
CYP 3A4 inhibitor : 0.388
CYP 3A4 substrate : 0.556
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MEDICINAL CHEMISTRY
QED : 0.576
SAscore : 3.702
Fsp : 1
MCE-18 : 34.667
NPscore : 2.399
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 : 0.033
H-HT : 0.062
DILI : 0.333
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.024
Skin Sensitization : 0.483
Carcinogencity : 0.039
Eye Corrosion : 0.94
Eye Irritation : 0.948
Respiratory Toxicity : 0.293
Bioconcentration Factor : 3.177
IGC50 : 4.622
LC50FM : 4.882
LC50DM : 5.278
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.002
NR-Aromatase : 0.006
NR-ER : 0.344
NR-ER-LBD : 0.434
NR-PPAR-gamma : 0.003
SR-ARE : 0.023
SR-ATAD5 : 0.001
SR-HSE : 0.167
SR-MMP : 0.135
SR-p53 : 0.001
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 : 13.119
t1/2 : 0.086
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