Chemoinformaics analysis of 1-(4-Hydroxyphenyl)-2-(2-pyrrolidinyl) ethanone


Molecular Weight 205.257 nRot 3
Heavy Atom Molecular Weight 190.137 nRig 12
Exact Molecular Weight 205.11 nRing 2
Solubility: LogS -1.887 nHRing 1
Solubility: LogP 0.971 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 32.7459
nHD 2 BPOL 16.4861
QED 0.739
Synth 2.591
Natural Product Likeliness 0.765
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.022
CACO-2 -4.685
MDCK 0.00000796
BBB 0.078
PPB 0.200695
VDSS 2.342
FU 0.795036
CYP1A2-inh 0.159
CYP1A2-sub 0.642
CYP2c19-inh 0.109
CYP2c19-sub 0.3
CYP2c9-inh 0.018
CYP2c9-sub 0.215
CYP2d6-inh 0.391
CYP2d6-sub 0.831
CYP3a4-inh 0.021
CYP3a4-sub 0.23
CL 14.498
T12 0.764
hERG 0.084
Ames 0.139
ROA 0.84
SkinSen 0.766
Carcinogencity 0.424
EI 0.058
Respiratory 0.452
NR-Aromatase 0.007
Antiviral No
Prediction 0.643462