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Details of : Piperitone-Oxide-II
Canonical Smiles : CC(C)C1CCC2(C(C1=O)O2)C
Inchi Key : IAFONZHDZMCORS-UHFFFAOYSA-N
IUPAC : 6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
Pubchem ID : 92998
Smiles : CC(C)C1CCC2(C)OC2C1=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.12
Volume : 179.347
Density : 0.937
nHA : 2
nHD : 0
nRot : 1
nRing : 2
Max Ring : 7
nHet: 2
fChar : 0
nRig : 9
Flexibility : 0.111
Stereo Centers : 3
TPSA : 29.6
logS : -2.069
logP: 2.105
logD7.4 : 0.863
ABSORPTION
Caco-2 Permeability : -4.373
MDCK Permeability : 0.0000258539
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.002
F30% : 0.014
DISTRIBUTION
PPB : 0.615373
VD : 1.702
BBB Penetration : 0.893
Fu : 0.389271
METABOLISM
CYP 1A2 inhibitor : 0.075
CYP 1A2 substrate : 0.718
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.917
CYP 2C9 inhibitor : 0.039
CYP 2C9 substrate : 0.102
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.455
CYP 3A4 inhibitor : 0.024
CYP 3A4 substrate : 0.377
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MEDICINAL CHEMISTRY
QED : 0.558
SAscore : 4.036
Fsp : 0.9
MCE-18 : 32.842
NPscore : 3.039
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.339
DILI : 0.693
AMES Toxicity : 0.223
Rat Oral Acute Toxicity : 0.559
FDAMDD : 0.032
Skin Sensitization : 0.436
Carcinogencity : 0.115
Eye Corrosion : 0.948
Eye Irritation : 0.821
Respiratory Toxicity : 0.746
Bioconcentration Factor : 0.674
IGC50 : 3.44
LC50FM : 3.577
LC50DM : 4.784
NR-AR : 0.009
NR-AR-LBD: 0.004
NR-AhR : 0.005
NR-Aromatase : 0.006
NR-ER : 0.118
NR-ER-LBD : 0.039
NR-PPAR-gamma : 0.017
SR-ARE : 0.016
SR-ATAD5 : 0.004
SR-HSE : 0.012
SR-MMP : 0.023
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.569
t1/2 : 0.616
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