Canonical Smiles : CC1=CCC(C2C1CCC(=C)C2)C(C)C
Inchi Key : COEMCKKNQLRLNH-WLYUNCDWSA-N
IUPAC : (5R)-8-methyl-3-methylidene-5-propan-2-yl-2,4,4a,5,6,8a-hexahydro-1H-naphthalene
Pubchem ID : 6429304
Smiles : C=C1CCC2C(C)=CCC(C(C)C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 245.61
Density : 0.831
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 3
TPSA : 0
logS : -5.607
logP: 5.11
logD7.4 : 4.289
ABSORPTION
Caco-2 Permeability : -4.397
MDCK Permeability : 0.0000126424
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.795
F30% : 0.954
DISTRIBUTION
PPB : 0.953625
VD : 2.878
BBB Penetration : 0.952
Fu : 0.0280215
METABOLISM
CYP 1A2 inhibitor : 0.293
CYP 1A2 substrate : 0.601
CYP 2C19 inhibitor : 0.162
CYP 2C19 substrate : 0.883
CYP 2C9 inhibitor : 0.451
CYP 2C9 substrate : 0.707
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.693
CYP 3A4 inhibitor : 0.316
CYP 3A4 substrate : 0.478
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MEDICINAL CHEMISTRY
QED : 0.548
SAscore : 4.095
Fsp : 0.733
MCE-18 : 30.462
NPscore : 2.994
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 : 0.028
H-HT : 0.196
DILI : 0.409
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.186
Skin Sensitization : 0.044
Carcinogencity : 0.511
Eye Corrosion : 0.031
Eye Irritation : 0.582
Respiratory Toxicity : 0.037
Bioconcentration Factor : 3.249
IGC50 : 3.628
LC50FM : 4.522
LC50DM : 6.194
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.51
NR-ER-LBD : 0.783
NR-PPAR-gamma : 0.003
SR-ARE : 0.019
SR-ATAD5 : 0.003
SR-HSE : 0.214
SR-MMP : 0.069
SR-p53 : 0.006
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 : 14.178
t1/2 : 0.06
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