Canonical Smiles : CC(=C)C1CCC2(CCCC(C2C1)(C)O)C
Inchi Key : DPQYOKVMVCQHMY-QPSCCSFWSA-N
IUPAC : (1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
Pubchem ID : 15560333
Smiles : C=C(C)C1CCC2(C)CCCC(C)(O)C2C1
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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 : -3.931
logP: 4.196
logD7.4 : 3.602
ABSORPTION
Caco-2 Permeability : -4.525
MDCK Permeability : 0.0000156804
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.004
F20% : 0.018
F30% : 0.015
DISTRIBUTION
PPB : 0.772994
VD : 1.459
BBB Penetration : 0.905
Fu : 0.207255
METABOLISM
CYP 1A2 inhibitor : 0.056
CYP 1A2 substrate : 0.676
CYP 2C19 inhibitor : 0.096
CYP 2C19 substrate : 0.929
CYP 2C9 inhibitor : 0.126
CYP 2C9 substrate : 0.495
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.772
CYP 3A4 inhibitor : 0.221
CYP 3A4 substrate : 0.379
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MEDICINAL CHEMISTRY
QED : 0.667
SAscore : 4.095
Fsp : 0.867
MCE-18 : 40.714
NPscore : 2.993
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 : 0.025
H-HT : 0.167
DILI : 0.026
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.167
Skin Sensitization : 0.082
Carcinogencity : 0.09
Eye Corrosion : 0.09
Eye Irritation : 0.819
Respiratory Toxicity : 0.849
Bioconcentration Factor : 2.533
IGC50 : 4.091
LC50FM : 4.125
LC50DM : 5.402
NR-AR : 0.027
NR-AR-LBD: 0.004
NR-AhR : 0.002
NR-Aromatase : 0.067
NR-ER : 0.13
NR-ER-LBD : 0.124
NR-PPAR-gamma : 0.006
SR-ARE : 0.047
SR-ATAD5 : 0.003
SR-HSE : 0.043
SR-MMP : 0.398
SR-p53 : 0.005
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 : 13.621
t1/2 : 0.145
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