Canonical Smiles : CC1=CC(=O)CC(C1C=CC(C)O)(C)C
Inchi Key : MDCGEAGEQVMWPE-UHFFFAOYSA-N
IUPAC : 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one
Pubchem ID : 520684
Smiles : CC1=CC(=O)CC(C1C=CC(C)O)(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 208.15
Volume : 234.519
Density : 0.888
nHA : 2
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 1
TPSA : 37.3
logS : -1.579
logP: 1.768
logD7.4 : 0.941
ABSORPTION
Caco-2 Permeability : -4.665
MDCK Permeability : 0.000031634
Pgp-inhibitor : 0.688
Pgp-substrate : 0.375
HIA : 0.029
F20% : 0.003
F30% : 0.002
DISTRIBUTION
PPB : 0.439604
VD : 1.12
BBB Penetration : 0.946
Fu : 0.602535
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.118
CYP 2C19 inhibitor : 0.083
CYP 2C19 substrate : 0.871
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.688
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.7
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.414
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MEDICINAL CHEMISTRY
QED : 0.757
SAscore : 3.808
Fsp : 0.615
MCE-18 : 22.857
NPscore : 1.986
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.175
DILI : 0.172
AMES Toxicity : 0.048
Rat Oral Acute Toxicity : 0.224
FDAMDD : 0.509
Skin Sensitization : 0.626
Carcinogencity : 0.738
Eye Corrosion : 0.101
Eye Irritation : 0.133
Respiratory Toxicity : 0.97
Bioconcentration Factor : 0.474
IGC50 : 1.976
LC50FM : 2.606
LC50DM : 3.544
NR-AR : 0.015
NR-AR-LBD: 0.02
NR-AhR : 0.019
NR-Aromatase : 0.111
NR-ER : 0.072
NR-ER-LBD : 0.028
NR-PPAR-gamma : 0.979
SR-ARE : 0.036
SR-ATAD5 : 0.009
SR-HSE : 0.028
SR-MMP : 0.48
SR-p53 : 0.018
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.978
t1/2 : 0.843
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