Chemoinformaics analysis of P-HYDROXYBANZOIC-ACID


Molecular Weight 152.149 nRot 1
Heavy Atom Molecular Weight 144.085 nRig 7
Exact Molecular Weight 152.047 nRing 1
Solubility: LogS -1.861 nHRing 0
Solubility: LogP 1.84 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 21.1003
nHD 1 BPOL 10.6297
QED 0.614
Synth 1.387
Natural Product Likeliness 0.233
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.418
MDCK 0.0000204
BBB 0.569
PPB 0.822342
VDSS 0.731
FU 0.157989
CYP1A2-inh 0.938
CYP1A2-sub 0.771
CYP2c19-inh 0.616
CYP2c19-sub 0.135
CYP2c9-inh 0.173
CYP2c9-sub 0.912
CYP2d6-inh 0.122
CYP2d6-sub 0.691
CYP3a4-inh 0.076
CYP3a4-sub 0.236
CL 13.9
T12 0.905
hERG 0.056
Ames 0.018
ROA 0.095
SkinSen 0.307
Carcinogencity 0.162
EI 0.989
Respiratory 0.091
NR-Aromatase 0.011
Antiviral No
Prediction 0.852355