Chemoinformaics analysis of 4-HYDROXY-BENZOIC-ACID


Molecular Weight 342.435 nRot 10
Heavy Atom Molecular Weight 316.227 nRig 13
Exact Molecular Weight 342.183 nRing 2
Solubility: LogS -4.844 nHRing 0
Solubility: LogP 5.989 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 55.6146
nHD 1 BPOL 30.4234
QED 0.359
Synth 1.777
Natural Product Likeliness -0.065
NR-PPAR-gamma 0.083
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.049
Pgp-sub 0
HIA 0.004
CACO-2 -4.925
MDCK 0.0000229
BBB 0.078
PPB 1.00178
VDSS 0.636
FU 0.00873274
CYP1A2-inh 0.353
CYP1A2-sub 0.179
CYP2c19-inh 0.785
CYP2c19-sub 0.061
CYP2c9-inh 0.445
CYP2c9-sub 0.972
CYP2d6-inh 0.253
CYP2d6-sub 0.765
CYP3a4-inh 0.197
CYP3a4-sub 0.135
CL 9.37
T12 0.407
hERG 0.3
Ames 0.014
ROA 0.033
SkinSen 0.955
Carcinogencity 0.34
EI 0.963
Respiratory 0.218
NR-Aromatase 0.858
Antiviral No
Prediction 0.551749