Canonical Smiles : CC1=C(C(CC(C1)O)(C)C)C=CC(=O)C
Inchi Key : HFRZSVYKDDZRQY-AATRIKPKSA-N
IUPAC : (E)-4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
Pubchem ID : 5363700
Smiles : CC(=O)C=CC1=C(C)CC(O)CC1(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 : -2.374
logP: 2.348
logD7.4 : 1.796
ABSORPTION
Caco-2 Permeability : -4.557
MDCK Permeability : 0.0000318087
Pgp-inhibitor : 0.136
Pgp-substrate : 0.274
HIA : 0.011
F20% : 0.004
F30% : 0.003
DISTRIBUTION
PPB : 0.830183
VD : 1.817
BBB Penetration : 0.868
Fu : 0.20712
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.199
CYP 2C19 inhibitor : 0.085
CYP 2C19 substrate : 0.898
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.394
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.703
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.725
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MEDICINAL CHEMISTRY
QED : 0.708
SAscore : 3.37
Fsp : 0.615
MCE-18 : 23.81
NPscore : 2.586
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 : 0.301
DILI : 0.079
AMES Toxicity : 0.221
Rat Oral Acute Toxicity : 0.318
FDAMDD : 0.84
Skin Sensitization : 0.554
Carcinogencity : 0.874
Eye Corrosion : 0.048
Eye Irritation : 0.243
Respiratory Toxicity : 0.965
Bioconcentration Factor : 0.569
IGC50 : 3.192
LC50FM : 3.092
LC50DM : 4.054
NR-AR : 0.033
NR-AR-LBD: 0.008
NR-AhR : 0.007
NR-Aromatase : 0.066
NR-ER : 0.117
NR-ER-LBD : 0.103
NR-PPAR-gamma : 0.541
SR-ARE : 0.21
SR-ATAD5 : 0.008
SR-HSE : 0.215
SR-MMP : 0.258
SR-p53 : 0.025
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 : 7.019
t1/2 : 0.765
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