Canonical Smiles : C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
Inchi Key : DQFBYFPFKXHELB-VAWYXSNFSA-N
IUPAC : (E)-1,3-diphenylprop-2-en-1-one
Pubchem ID : 637760
Smiles : O=C(C=Cc1ccccc1)c1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 208.09
Volume : 238.582
Density : 0.872
nHA : 1
nHD : 0
nRot : 3
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 14
Flexibility : 0.214
Stereo Centers : 0
TPSA : 17.07
logS : -3.789
logP: 3.405
logD7.4 : 3.508
ABSORPTION
Caco-2 Permeability : -4.618
MDCK Permeability : 0.0000183801
Pgp-inhibitor : 0.166
Pgp-substrate : 0.002
HIA : 0.008
F20% : 0.036
F30% : 0.006
DISTRIBUTION
PPB : 0.996059
VD : 0.655
BBB Penetration : 0.272
Fu : 0.0105375
METABOLISM
CYP 1A2 inhibitor : 0.987
CYP 1A2 substrate : 0.274
CYP 2C19 inhibitor : 0.944
CYP 2C19 substrate : 0.154
CYP 2C9 inhibitor : 0.775
CYP 2C9 substrate : 0.402
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.26
CYP 3A4 inhibitor : 0.035
CYP 3A4 substrate : 0.203
|
|
MEDICINAL CHEMISTRY
QED : 0.556
SAscore : 1.456
Fsp : 0
MCE-18 : 9
NPscore : -0.038
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.071
H-HT : 0.329
DILI : 0.474
AMES Toxicity : 0.754
Rat Oral Acute Toxicity : 0.058
FDAMDD : 0.582
Skin Sensitization : 0.949
Carcinogencity : 0.561
Eye Corrosion : 0.074
Eye Irritation : 0.99
Respiratory Toxicity : 0.865
Bioconcentration Factor : 1.837
IGC50 : 4.571
LC50FM : 5.849
LC50DM : 4.909
NR-AR : 0.033
NR-AR-LBD: 0.278
NR-AhR : 0.528
NR-Aromatase : 0.081
NR-ER : 0.942
NR-ER-LBD : 0.049
NR-PPAR-gamma : 0.01
SR-ARE : 0.887
SR-ATAD5 : 0.874
SR-HSE : 0.819
SR-MMP : 0.722
SR-p53 : 0.759
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.327
t1/2 : 0.736
|