Chemoinformaics analysis of P-AMINOBENZOIC ACID


Molecular Weight 137.138 nRot 1
Heavy Atom Molecular Weight 130.082 nRig 7
Exact Molecular Weight 137.048 nRing 1
Solubility: LogS -1.821 nHRing 0
Solubility: LogP 1.006 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 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 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 19.0616
nHD 2 BPOL 7.32045
QED 0.567
Synth 1.438
Natural Product Likeliness -0.071
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.847
HIA 0.009
CACO-2 -5.279
MDCK 0.0000268
BBB 0.553
PPB 0.360234
VDSS 0.282
FU 0.685242
CYP1A2-inh 0.033
CYP1A2-sub 0.068
CYP2c19-inh 0.068
CYP2c19-sub 0.051
CYP2c9-inh 0.121
CYP2c9-sub 0.115
CYP2d6-inh 0.009
CYP2d6-sub 0.133
CYP3a4-inh 0.066
CYP3a4-sub 0.086
CL 7.644
T12 0.82
hERG 0.038
Ames 0.042
ROA 0.746
SkinSen 0.361
Carcinogencity 0.075
EI 0.988
Respiratory 0.973
NR-Aromatase 0.004
Antiviral No
Prediction 0.879946