Chemoinformaics analysis of 4-Hydroxy-2-methylacetophenone


Molecular Weight 150.177 nRot 1
Heavy Atom Molecular Weight 140.097 nRig 7
Exact Molecular Weight 150.068 nRing 1
Solubility: LogS -1.419 nHRing 0
Solubility: LogP 1.771 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 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 10 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 23.3019
nHD 1 BPOL 10.9001
QED 0.621
Synth 1.808
Natural Product Likeliness 0.428
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.1
HIA 0.004
CACO-2 -4.488
MDCK 0.0000213
BBB 0.649
PPB 0.742091
VDSS 0.933
FU 0.25898
CYP1A2-inh 0.955
CYP1A2-sub 0.917
CYP2c19-inh 0.701
CYP2c19-sub 0.143
CYP2c9-inh 0.196
CYP2c9-sub 0.911
CYP2d6-inh 0.404
CYP2d6-sub 0.854
CYP3a4-inh 0.256
CYP3a4-sub 0.265
CL 11.676
T12 0.871
hERG 0.025
Ames 0.12
ROA 0.108
SkinSen 0.347
Carcinogencity 0.556
EI 0.994
Respiratory 0.175
NR-Aromatase 0.006
Antiviral No
Prediction 0.864329