|
Details of : Benzyl-Acetone
Canonical Smiles : Cc(=O)C(Cc1=Cc=Cc=C1)Cc2=Cc=Cc=C2
Inchi Key : Skjcwifhldwpeo-Uhfffaoysa-N
IUPAC : 3-Benzyl-4-Phenylbutan-2-One
Pubchem ID : 12344865
Smiles : CC(=O)C(Cc1ccccc1)Cc1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.14
Volume : 275.81
Density : 0.863
nHA : 1
nHD : 0
nRot : 5
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0.385
Stereo Centers : 0
TPSA : 17.07
logS : -4.061
logP: 3.71
logD7.4 : 3.768
ABSORPTION
Caco-2 Permeability : -4.477
MDCK Permeability : 0.000032623
Pgp-inhibitor : 0.011
Pgp-substrate : 0.031
HIA : 0.003
F20% : 0.677
F30% : 0.001
DISTRIBUTION
PPB : 0.971445
VD : 0.577
BBB Penetration : 0.751
Fu : 0.014259
METABOLISM
CYP 1A2 inhibitor : 0.645
CYP 1A2 substrate : 0.742
CYP 2C19 inhibitor : 0.938
CYP 2C19 substrate : 0.111
CYP 2C9 inhibitor : 0.808
CYP 2C9 substrate : 0.095
CYP 2D6 inhibitor : 0.219
CYP 2D6 substrate : 0.174
CYP 3A4 inhibitor : 0.081
CYP 3A4 substrate : 0.6
|
|
MEDICINAL CHEMISTRY
QED : 0.776
SAscore : 1.641
Fsp : 0.235
MCE-18 : 10
NPscore : 0.089
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.19
H-HT : 0.328
DILI : 0.073
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.025
Skin Sensitization : 0.649
Carcinogencity : 0.45
Eye Corrosion : 0.645
Eye Irritation : 0.985
Respiratory Toxicity : 0.031
Bioconcentration Factor : 1.775
IGC50 : 3.899
LC50FM : 4.159
LC50DM : 4.068
NR-AR : 0.007
NR-AR-LBD: 0.006
NR-AhR : 0.006
NR-Aromatase : 0.011
NR-ER : 0.369
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.013
SR-ARE : 0.037
SR-ATAD5 : 0.006
SR-HSE : 0.029
SR-MMP : 0.038
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.884
t1/2 : 0.658
|
|