Canonical Smiles : CC(C)C1CCC2(CCCC(=C)C2C1O)C
Inchi Key : MSJJKJCIFIGTJY-LJISPDSOSA-N
IUPAC : (1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
Pubchem ID : 6452077
Smiles : CC(C)C1CCC2(CCCC(=C)C2C1O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 257.037
Density : 0.864
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 4
TPSA : 20.23
logS : -4.234
logP: 3.968
logD7.4 : 4.06
ABSORPTION
Caco-2 Permeability : -4.45
MDCK Permeability : 0.0000163861
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.292
F30% : 0.037
DISTRIBUTION
PPB : 0.83192
VD : 0.839
BBB Penetration : 0.984
Fu : 0.178519
METABOLISM
CYP 1A2 inhibitor : 0.115
CYP 1A2 substrate : 0.686
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.894
CYP 2C9 inhibitor : 0.166
CYP 2C9 substrate : 0.406
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.673
CYP 3A4 inhibitor : 0.104
CYP 3A4 substrate : 0.384
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MEDICINAL CHEMISTRY
QED : 0.669
SAscore : 4.115
Fsp : 0.867
MCE-18 : 37
NPscore : 2.978
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 : 0.016
H-HT : 0.112
DILI : 0.189
AMES Toxicity : 0.039
Rat Oral Acute Toxicity : 0.23
FDAMDD : 0.065
Skin Sensitization : 0.071
Carcinogencity : 0.046
Eye Corrosion : 0.004
Eye Irritation : 0.097
Respiratory Toxicity : 0.492
Bioconcentration Factor : 2.786
IGC50 : 4.238
LC50FM : 4.684
LC50DM : 5.686
NR-AR : 0.003
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.009
NR-ER : 0.112
NR-ER-LBD : 0.316
NR-PPAR-gamma : 0.002
SR-ARE : 0.02
SR-ATAD5 : 0.002
SR-HSE : 0.213
SR-MMP : 0.176
SR-p53 : 0.004
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 : 11.805
t1/2 : 0.08
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