Canonical Smiles : Cc1=Cc=Cc(Cc1=O)(C)C
Inchi Key : Qngqiurxcuhnat-Uhfffaoysa-N
IUPAC : 2,6,6-Trimethylcyclohepta-2,4-Dien-1-One
Pubchem ID : 136330
Smiles : CC1=CC=CC(C)(C)CC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 173.841
Density : 0.863
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 7
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 0
TPSA : 17.07
logS : -2.81
logP: 2.799
logD7.4 : 2.563
ABSORPTION
Caco-2 Permeability : -4.458
MDCK Permeability : 0.000033026
Pgp-inhibitor : 0.113
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.004
F30% : 0.001
DISTRIBUTION
PPB : 0.751139
VD : 1.122
BBB Penetration : 0.907
Fu : 0.430601
METABOLISM
CYP 1A2 inhibitor : 0.176
CYP 1A2 substrate : 0.657
CYP 2C19 inhibitor : 0.381
CYP 2C19 substrate : 0.863
CYP 2C9 inhibitor : 0.123
CYP 2C9 substrate : 0.729
CYP 2D6 inhibitor : 0.5
CYP 2D6 substrate : 0.703
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.314
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MEDICINAL CHEMISTRY
QED : 0.518
SAscore : 3.122
Fsp : 0.5
MCE-18 : 10.133
NPscore : 2.485
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 : 0.025
H-HT : 0.357
DILI : 0.052
AMES Toxicity : 0.054
Rat Oral Acute Toxicity : 0.685
FDAMDD : 0.871
Skin Sensitization : 0.951
Carcinogencity : 0.758
Eye Corrosion : 0.709
Eye Irritation : 0.982
Respiratory Toxicity : 0.865
Bioconcentration Factor : 0.851
IGC50 : 3.344
LC50FM : 4.201
LC50DM : 4.618
NR-AR : 0.009
NR-AR-LBD: 0.003
NR-AhR : 0.042
NR-Aromatase : 0.014
NR-ER : 0.087
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.003
SR-ARE : 0.531
SR-ATAD5 : 0.006
SR-HSE : 0.45
SR-MMP : 0.118
SR-p53 : 0.505
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.824
t1/2 : 0.614
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