Canonical Smiles : CC(=O)OC1CCC(OC1(C)C)(C)C=C
Inchi Key : IRWLDXUJBJPFNV-CMPLNLGQSA-N
IUPAC : [(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
Pubchem ID : 21116836
Smiles : CC(=O)OC1CCC(OC1(C)C)(C)C=C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 212.14
Volume : 228.65
Density : 0.928
nHA : 3
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 2
TPSA : 35.53
logS : -1.696
logP: 2.236
logD7.4 : 2.137
ABSORPTION
Caco-2 Permeability : -4.449
MDCK Permeability : 0.0000250913
Pgp-inhibitor : 0.035
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.035
F30% : 0.918
DISTRIBUTION
PPB : 0.723678
VD : 1.465
BBB Penetration : 0.949
Fu : 0.409952
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.204
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.907
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.306
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.574
CYP 3A4 inhibitor : 0.278
CYP 3A4 substrate : 0.417
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MEDICINAL CHEMISTRY
QED : 0.521
SAscore : 3.8
Fsp : 0.75
MCE-18 : 27.238
NPscore : 3.074
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 : 0.009
H-HT : 0.217
DILI : 0.334
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.018
FDAMDD : 0.036
Skin Sensitization : 0.135
Carcinogencity : 0.571
Eye Corrosion : 0.129
Eye Irritation : 0.665
Respiratory Toxicity : 0.087
Bioconcentration Factor : 1.153
IGC50 : 2.494
LC50FM : 3.463
LC50DM : 3.929
NR-AR : 0.129
NR-AR-LBD: 0.017
NR-AhR : 0.006
NR-Aromatase : 0.01
NR-ER : 0.125
NR-ER-LBD : 0.529
NR-PPAR-gamma : 0.153
SR-ARE : 0.027
SR-ATAD5 : 0.008
SR-HSE : 0.061
SR-MMP : 0.108
SR-p53 : 0.28
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.436
t1/2 : 0.54
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