Chemoinformaics analysis of PARAHYDROXYBENZOIC ACID


Molecular Weight 138.122 nRot 1
Heavy Atom Molecular Weight 132.074 nRig 7
Exact Molecular Weight 138.032 nRing 1
Solubility: LogS -1.619 nHRing 0
Solubility: LogP 1.51 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 2 APOL 18.0968
nHD 2 BPOL 6.88724
QED 0.61
Synth 1.381
Natural Product Likeliness 0.377
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.01
CACO-2 -5.27
MDCK 0.00000849
BBB 0.314
PPB 0.383542
VDSS 0.291
FU 0.495016
CYP1A2-inh 0.034
CYP1A2-sub 0.072
CYP2c19-inh 0.04
CYP2c19-sub 0.047
CYP2c9-inh 0.033
CYP2c9-sub 0.178
CYP2d6-inh 0.009
CYP2d6-sub 0.118
CYP3a4-inh 0.038
CYP3a4-sub 0.062
CL 7.575
T12 0.924
hERG 0.048
Ames 0.009
ROA 0.531
SkinSen 0.247
Carcinogencity 0.05
EI 0.991
Respiratory 0.37
NR-Aromatase 0.004
Antiviral No
Prediction 0.878446