|
Details of : Piperitonene
Canonical Smiles : CC1=CC(=O)C(=C(C)C)CC1
Inchi Key : HKZQJZIFODOLFR-UHFFFAOYSA-N
IUPAC : 3-methyl-6-propan-2-ylidenecyclohex-2-en-1-one
Pubchem ID : 381152
Smiles : CC1=CC(=O)C(=C(C)C)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 173.841
Density : 0.863
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 0
TPSA : 17.07
logS : -2.022
logP: 2.039
logD7.4 : 1.505
ABSORPTION
Caco-2 Permeability : -4.476
MDCK Permeability : 0.0000201545
Pgp-inhibitor : 0.07
Pgp-substrate : 0.017
HIA : 0.006
F20% : 0.159
F30% : 0.005
DISTRIBUTION
PPB : 0.887949
VD : 1.962
BBB Penetration : 0.09
Fu : 0.138754
METABOLISM
CYP 1A2 inhibitor : 0.938
CYP 1A2 substrate : 0.943
CYP 2C19 inhibitor : 0.692
CYP 2C19 substrate : 0.89
CYP 2C9 inhibitor : 0.18
CYP 2C9 substrate : 0.709
CYP 2D6 inhibitor : 0.793
CYP 2D6 substrate : 0.641
CYP 3A4 inhibitor : 0.045
CYP 3A4 substrate : 0.456
|
|
MEDICINAL CHEMISTRY
QED : 0.485
SAscore : 3.198
Fsp : 0.5
MCE-18 : 8.867
NPscore : 2.154
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 : 0.014
H-HT : 0.256
DILI : 0.183
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0.752
FDAMDD : 0.764
Skin Sensitization : 0.938
Carcinogencity : 0.788
Eye Corrosion : 0.897
Eye Irritation : 0.973
Respiratory Toxicity : 0.97
Bioconcentration Factor : 0.863
IGC50 : 3.425
LC50FM : 4.59
LC50DM : 4.034
NR-AR : 0.03
NR-AR-LBD: 0.011
NR-AhR : 0.403
NR-Aromatase : 0.009
NR-ER : 0.169
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.005
SR-ARE : 0.046
SR-ATAD5 : 0.008
SR-HSE : 0.217
SR-MMP : 0.006
SR-p53 : 0.35
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 : 5.312
t1/2 : 0.864
|
|