Chemoinformaics analysis of 3,5-DIHYDROXY-4-METHOXYBENZOIC-ACID-METHYL-ESTER


Molecular Weight 198.174 nRot 2
Heavy Atom Molecular Weight 188.094 nRig 7
Exact Molecular Weight 198.053 nRing 1
Solubility: LogS -1.727 nHRing 0
Solubility: LogP 1.442 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 25.7079
nHD 2 BPOL 14.3721
QED 0.69
Synth 2.085
Natural Product Likeliness 0.735
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.021
CACO-2 -4.797
MDCK 0.0000147
BBB 0.451
PPB 0.864574
VDSS 0.563
FU 0.148156
CYP1A2-inh 0.943
CYP1A2-sub 0.909
CYP2c19-inh 0.097
CYP2c19-sub 0.105
CYP2c9-inh 0.155
CYP2c9-sub 0.785
CYP2d6-inh 0.151
CYP2d6-sub 0.316
CYP3a4-inh 0.363
CYP3a4-sub 0.192
CL 14.476
T12 0.925
hERG 0.02
Ames 0.068
ROA 0.016
SkinSen 0.617
Carcinogencity 0.024
EI 0.969
Respiratory 0.254
NR-Aromatase 0.017
Antiviral No
Prediction 0.893042