Chemoinformaics analysis of (2E)-1-(2-HYDROXYPHENYL) PENT-2-EN-1-ONE


Molecular Weight 176.215 nRot 3
Heavy Atom Molecular Weight 164.119 nRig 8
Exact Molecular Weight 176.084 nRing 1
Solubility: LogS -2.865 nHRing 0
Solubility: LogP 3.215 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 27.9755
nHD 1 BPOL 12.9065
QED 0.567
Synth 2.324
Natural Product Likeliness 0.718
NR-PPAR-gamma 0.165
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.412
MDCK 0.0000321
BBB 0.52
PPB 0.911
VDSS 1.14
FU 0.0933588
CYP1A2-inh 0.924
CYP1A2-sub 0.273
CYP2c19-inh 0.709
CYP2c19-sub 0.122
CYP2c9-inh 0.315
CYP2c9-sub 0.893
CYP2d6-inh 0.422
CYP2d6-sub 0.564
CYP3a4-inh 0.15
CYP3a4-sub 0.189
CL 14.879
T12 0.796
hERG 0.003
Ames 0.391
ROA 0.531
SkinSen 0.459
Carcinogencity 0.703
EI 0.984
Respiratory 0.276
NR-Aromatase 0.033
Antiviral No
Prediction 0.701707