Chemoinformaics analysis of 1-Phenyl-1,2-propanedione


Molecular Weight 148.161 nRot 2
Heavy Atom Molecular Weight 140.097 nRig 8
Exact Molecular Weight 148.052 nRing 1
Solubility: LogS -1.617 nHRing 0
Solubility: LogP 1.305 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 21.9683
nHD 0 BPOL 9.76166
QED 0.47
Synth 1.617
Natural Product Likeliness 0.063
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0
HIA 0.005
CACO-2 -4.318
MDCK 0.000025
BBB 0.372
PPB 0.866928
VDSS 0.333
FU 0.0795258
CYP1A2-inh 0.963
CYP1A2-sub 0.59
CYP2c19-inh 0.517
CYP2c19-sub 0.141
CYP2c9-inh 0.19
CYP2c9-sub 0.36
CYP2d6-inh 0.014
CYP2d6-sub 0.196
CYP3a4-inh 0.011
CYP3a4-sub 0.236
CL 3.644
T12 0.642
hERG 0.048
Ames 0.197
ROA 0.032
SkinSen 0.844
Carcinogencity 0.364
EI 0.994
Respiratory 0.661
NR-Aromatase 0.012
Antiviral No
Prediction 0.847112