Chemoinformaics analysis of Methyl 2,4-dihydroxy-3,5,6-trimethylbenzoate


Molecular Weight 210.229 nRot 1
Heavy Atom Molecular Weight 196.117 nRig 7
Exact Molecular Weight 210.089 nRing 1
Solubility: LogS -2.526 nHRing 0
Solubility: LogP 2.867 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 30.9131
nHD 2 BPOL 16.6489
QED 0.694
Synth 2.295
Natural Product Likeliness 0.987
NR-PPAR-gamma 0.212
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.006
HIA 0.017
CACO-2 -4.74
MDCK 0.0000166
BBB 0.296
PPB 0.968366
VDSS 0.548
FU 0.0288514
CYP1A2-inh 0.914
CYP1A2-sub 0.951
CYP2c19-inh 0.15
CYP2c19-sub 0.733
CYP2c9-inh 0.193
CYP2c9-sub 0.675
CYP2d6-inh 0.1
CYP2d6-sub 0.378
CYP3a4-inh 0.161
CYP3a4-sub 0.216
CL 14.399
T12 0.818
hERG 0.007
Ames 0.103
ROA 0.075
SkinSen 0.664
Carcinogencity 0.066
EI 0.949
Respiratory 0.208
NR-Aromatase 0.306
Antiviral No
Prediction 0.701949