Chemoinformaics analysis of 1-(4-HYDROXYPHENYL)PENTAN-1-ONE


Molecular Weight 178.231 nRot 4
Heavy Atom Molecular Weight 164.119 nRig 2
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -3.782 nHRing 0
Solubility: LogP 4.091 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 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 14 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 29.3091
nHD 1 BPOL 14.9129
QED 0.356
Synth 2.906
Natural Product Likeliness 0.822
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.313
MDCK 0.000021
BBB 0.948
PPB 0.836221
VDSS 1.138
FU 0.230068
CYP1A2-inh 0.973
CYP1A2-sub 0.394
CYP2c19-inh 0.817
CYP2c19-sub 0.7
CYP2c9-inh 0.462
CYP2c9-sub 0.375
CYP2d6-inh 0.088
CYP2d6-sub 0.092
CYP3a4-inh 0.478
CYP3a4-sub 0.22
CL 10.004
T12 0.292
hERG 0.014
Ames 0.008
ROA 0.036
SkinSen 0.486
Carcinogencity 0.052
EI 0.987
Respiratory 0.225
NR-Aromatase 0.013
Antiviral No
Prediction 0.710331