Chemoinformaics analysis of Methyl 4-hydroxy-3,5-dimethoxybenzoate


Molecular Weight 212.201 nRot 3
Heavy Atom Molecular Weight 200.105 nRig 7
Exact Molecular Weight 212.068 nRing 1
Solubility: LogS -3.056 nHRing 0
Solubility: LogP 1.644 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 28.7115
nHD 1 BPOL 18.1145
QED 0.762
Synth 1.728
Natural Product Likeliness 0.321
NR-PPAR-gamma 0.075
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.016
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.656
MDCK 0.0000271
BBB 0.8
PPB 0.773714
VDSS 0.546
FU 0.181814
CYP1A2-inh 0.905
CYP1A2-sub 0.955
CYP2c19-inh 0.191
CYP2c19-sub 0.809
CYP2c9-inh 0.105
CYP2c9-sub 0.773
CYP2d6-inh 0.031
CYP2d6-sub 0.734
CYP3a4-inh 0.059
CYP3a4-sub 0.282
CL 11.062
T12 0.931
hERG 0.03
Ames 0.014
ROA 0.011
SkinSen 0.418
Carcinogencity 0.024
EI 0.96
Respiratory 0.095
NR-Aromatase 0.47
Antiviral No
Prediction 0.873199