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Details of : (+)-Piperitenone-Oxide
Canonical Smiles : CC(=C1CCC2(C(C1=O)O2)C)C
Inchi Key : AKASWINDKIEEBO-UHFFFAOYSA-N
IUPAC : 6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
Pubchem ID : 61942
Smiles : CC(C)=C1CCC2(C)OC2C1=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 166.1
Volume : 176.711
Density : 0.94
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 7
nHet: 2
fChar : 0
nRig : 10
Flexibility : 0
Stereo Centers : 2
TPSA : 29.6
logS : -2.289
logP: 1.992
logD7.4 : 1.767
ABSORPTION
Caco-2 Permeability : -4.567
MDCK Permeability : 0.0000228399
Pgp-inhibitor : 0.02
Pgp-substrate : 0.009
HIA : 0.006
F20% : 0.135
F30% : 0.218
DISTRIBUTION
PPB : 0.696204
VD : 1.758
BBB Penetration : 0.155
Fu : 0.395275
METABOLISM
CYP 1A2 inhibitor : 0.18
CYP 1A2 substrate : 0.667
CYP 2C19 inhibitor : 0.124
CYP 2C19 substrate : 0.886
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.074
CYP 2D6 inhibitor : 0.036
CYP 2D6 substrate : 0.52
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.455
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MEDICINAL CHEMISTRY
QED : 0.406
SAscore : 4.169
Fsp : 0.7
MCE-18 : 32.118
NPscore : 3.29
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.187
DILI : 0.228
AMES Toxicity : 0.52
Rat Oral Acute Toxicity : 0.825
FDAMDD : 0.13
Skin Sensitization : 0.455
Carcinogencity : 0.489
Eye Corrosion : 0.165
Eye Irritation : 0.22
Respiratory Toxicity : 0.877
Bioconcentration Factor : 0.881
IGC50 : 3.61
LC50FM : 3.952
LC50DM : 4.322
NR-AR : 0.011
NR-AR-LBD: 0.006
NR-AhR : 0.074
NR-Aromatase : 0.015
NR-ER : 0.096
NR-ER-LBD : 0.107
NR-PPAR-gamma : 0.005
SR-ARE : 0.034
SR-ATAD5 : 0.007
SR-HSE : 0.09
SR-MMP : 0.011
SR-p53 : 0.551
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.678
t1/2 : 0.705
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