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Details of : (-)-Piperitone
Canonical Smiles : CC1=CC(=O)C(CC1)C(C)C
Inchi Key : YSTPAHQEHQSRJD-SECBINFHSA-N
IUPAC : (6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
Pubchem ID : 107561
Smiles : CC1=CC(=O)C(C(C)C)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 1
TPSA : 17.07
logS : -2.073
logP: 2.139
logD7.4 : 1.538
ABSORPTION
Caco-2 Permeability : -4.362
MDCK Permeability : 0.0000285836
Pgp-inhibitor : 0.005
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.01
F30% : 0.151
DISTRIBUTION
PPB : 0.89336
VD : 1.031
BBB Penetration : 0.906
Fu : 0.101414
METABOLISM
CYP 1A2 inhibitor : 0.359
CYP 1A2 substrate : 0.789
CYP 2C19 inhibitor : 0.351
CYP 2C19 substrate : 0.93
CYP 2C9 inhibitor : 0.212
CYP 2C9 substrate : 0.839
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.673
CYP 3A4 inhibitor : 0.071
CYP 3A4 substrate : 0.603
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MEDICINAL CHEMISTRY
QED : 0.564
SAscore : 3.254
Fsp : 0.7
MCE-18 : 16.471
NPscore : 2.34
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 : 0.013
H-HT : 0.158
DILI : 0.082
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.081
Skin Sensitization : 0.788
Carcinogencity : 0.612
Eye Corrosion : 0.888
Eye Irritation : 0.981
Respiratory Toxicity : 0.786
Bioconcentration Factor : 1.04
IGC50 : 3.13
LC50FM : 3.701
LC50DM : 4.071
NR-AR : 0.013
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.004
NR-ER : 0.141
NR-ER-LBD : 0.09
NR-PPAR-gamma : 0.004
SR-ARE : 0.023
SR-ATAD5 : 0.004
SR-HSE : 0.033
SR-MMP : 0.006
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.322
t1/2 : 0.693
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