Canonical Smiles : CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C
Inchi Key : KPQMCAKZRXOZLB-KOIHBYQTSA-N
IUPAC : (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Pubchem ID : 5280462
Smiles : CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 224.14
Volume : 243.309
Density : 0.921
nHA : 3
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 2
TPSA : 57.53
logS : -1.566
logP: 1.225
logD7.4 : 1.226
ABSORPTION
Caco-2 Permeability : -4.472
MDCK Permeability : 0.0000256817
Pgp-inhibitor : 0.002
Pgp-substrate : 0.019
HIA : 0.009
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.684174
VD : 1.232
BBB Penetration : 0.932
Fu : 0.344669
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.463
CYP 2C19 inhibitor : 0.074
CYP 2C19 substrate : 0.874
CYP 2C9 inhibitor : 0.033
CYP 2C9 substrate : 0.334
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.358
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.607
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MEDICINAL CHEMISTRY
QED : 0.7
SAscore : 4.159
Fsp : 0.615
MCE-18 : 27.429
NPscore : 3.112
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 : 0.01
H-HT : 0.163
DILI : 0.128
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.36
FDAMDD : 0.126
Skin Sensitization : 0.188
Carcinogencity : 0.886
Eye Corrosion : 0.004
Eye Irritation : 0.096
Respiratory Toxicity : 0.348
Bioconcentration Factor : 0.546
IGC50 : 1.987
LC50FM : 2.902
LC50DM : 3.461
NR-AR : 0.36
NR-AR-LBD: 0.031
NR-AhR : 0.011
NR-Aromatase : 0.115
NR-ER : 0.099
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.027
SR-ARE : 0.044
SR-ATAD5 : 0.005
SR-HSE : 0.025
SR-MMP : 0.174
SR-p53 : 0.013
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 : 1
EXCRETION
CL : 3.339
t1/2 : 0.779
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