Chemoinformaics analysis of 4-Methoxybenzoic acid


Molecular Weight 152.149 nRot 2
Heavy Atom Molecular Weight 144.085 nRig 7
Exact Molecular Weight 152.047 nRing 1
Solubility: LogS -2.324 nHRing 0
Solubility: LogP 2.047 No. of Aliphatic Rings 0
Acid Count 1 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 2 APOL 21.1003
nHD 1 BPOL 10.6297
QED 0.696
Synth 1.171
Natural Product Likeliness -0.173
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.831
MDCK 0.0000109
BBB 0.475
PPB 0.639303
VDSS 0.226
FU 0.261456
CYP1A2-inh 0.069
CYP1A2-sub 0.722
CYP2c19-inh 0.068
CYP2c19-sub 0.057
CYP2c9-inh 0.037
CYP2c9-sub 0.288
CYP2d6-inh 0.019
CYP2d6-sub 0.125
CYP3a4-inh 0.029
CYP3a4-sub 0.111
CL 5.227
T12 0.897
hERG 0.083
Ames 0.008
ROA 0.206
SkinSen 0.166
Carcinogencity 0.107
EI 0.992
Respiratory 0.16
NR-Aromatase 0.004
Antiviral No
Prediction 0.851355