Canonical Smiles : CC1CC(CC(C1(C=CC(=O)C)O)(C)C)O
Inchi Key : CWLKAPCFJXJCEO-SGEPYOGPSA-N
IUPAC : (E)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
Pubchem ID : 6442487
Smiles : CC(=O)C=CC1(O)C(C)CC(O)CC1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 226.16
Volume : 245.946
Density : 0.92
nHA : 3
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 3
TPSA : 57.53
logS : -1.904
logP: 1.19
logD7.4 : 1.001
ABSORPTION
Caco-2 Permeability : -4.389
MDCK Permeability : 0.0000328634
Pgp-inhibitor : 0.001
Pgp-substrate : 0.036
HIA : 0.024
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.655819
VD : 1.414
BBB Penetration : 0.983
Fu : 0.406978
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.41
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.79
CYP 2C9 inhibitor : 0.022
CYP 2C9 substrate : 0.147
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.103
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.423
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MEDICINAL CHEMISTRY
QED : 0.704
SAscore : 4.218
Fsp : 0.769
MCE-18 : 30.261
NPscore : 2.986
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.248
DILI : 0.022
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.071
FDAMDD : 0.917
Skin Sensitization : 0.88
Carcinogencity : 0.771
Eye Corrosion : 0.008
Eye Irritation : 0.621
Respiratory Toxicity : 0.898
Bioconcentration Factor : 0.704
IGC50 : 3.046
LC50FM : 2.892
LC50DM : 4.569
NR-AR : 0.245
NR-AR-LBD: 0.009
NR-AhR : 0.009
NR-Aromatase : 0.014
NR-ER : 0.126
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.01
SR-ARE : 0.07
SR-ATAD5 : 0.007
SR-HSE : 0.072
SR-MMP : 0.129
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.072
t1/2 : 0.726
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