Canonical Smiles : CC(C)C12CCC(C=C1)(OO2)C
Inchi Key : MGYMHQJELJYRQS-UHFFFAOYSA-N
IUPAC : 1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene
Pubchem ID : 10545
Smiles : CC(C)C12CCC(C=C1)(OO2)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.12
Volume : 179.347
Density : 0.937
nHA : 2
nHD : 0
nRot : 1
nRing : 3
Max Ring : 0
nHet: 2
fChar : 0
nRig : 9
Flexibility : 0.111
Stereo Centers : 2
TPSA : 18.46
logS : -2.73
logP: 2.552
logD7.4 : 2.434
ABSORPTION
Caco-2 Permeability : -4.298
MDCK Permeability : 0.0000264839
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.006
F20% : 0.006
F30% : 0.02
DISTRIBUTION
PPB : 0.800019
VD : 1.556
BBB Penetration : 0.131
Fu : 0.278598
METABOLISM
CYP 1A2 inhibitor : 0.107
CYP 1A2 substrate : 0.87
CYP 2C19 inhibitor : 0.113
CYP 2C19 substrate : 0.943
CYP 2C9 inhibitor : 0.074
CYP 2C9 substrate : 0.202
CYP 2D6 inhibitor : 0.06
CYP 2D6 substrate : 0.762
CYP 3A4 inhibitor : 0.44
CYP 3A4 substrate : 0.609
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MEDICINAL CHEMISTRY
QED : 0.442
SAscore : 5.682
Fsp : 0.8
MCE-18 : 31.778
NPscore : 3.25
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.256
DILI : 0.114
AMES Toxicity : 0.152
Rat Oral Acute Toxicity : 0.073
FDAMDD : 0.037
Skin Sensitization : 0.561
Carcinogencity : 0.884
Eye Corrosion : 0.098
Eye Irritation : 0.955
Respiratory Toxicity : 0.283
Bioconcentration Factor : 2.996
IGC50 : 2.974
LC50FM : 4.043
LC50DM : 4.986
NR-AR : 0.001
NR-AR-LBD: 0.004
NR-AhR : 0.015
NR-Aromatase : 0.504
NR-ER : 0.151
NR-ER-LBD : 0.3
NR-PPAR-gamma : 0.011
SR-ARE : 0.192
SR-ATAD5 : 0.014
SR-HSE : 0.732
SR-MMP : 0.841
SR-p53 : 0.884
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.372
t1/2 : 0.525
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