Chemoinformaics analysis of 3-O-METHYLELLAGIC ACID


Molecular Weight 316.221 nRot 1
Heavy Atom Molecular Weight 308.157 nRig 21
Exact Molecular Weight 316.022 nRing 4
Solubility: LogS -4.307 nHRing 2
Solubility: LogP 1.172 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 19
nHA 8 APOL 36.8003
nHD 3 BPOL 14.9697
QED 0.274
Synth 2.951
Natural Product Likeliness 1.495
NR-PPAR-gamma 0.854
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.031
Pgp-sub 0.03
HIA 0.4
CACO-2 -5.196
MDCK 0.0000185
BBB 0.014
PPB 0.812493
VDSS 0.763
FU 0.263846
CYP1A2-inh 0.923
CYP1A2-sub 0.781
CYP2c19-inh 0.022
CYP2c19-sub 0.058
CYP2c9-inh 0.468
CYP2c9-sub 0.741
CYP2d6-inh 0.025
CYP2d6-sub 0.162
CYP3a4-inh 0.13
CYP3a4-sub 0.03
CL 2.46
T12 0.833
hERG 0.007
Ames 0.208
ROA 0.105
SkinSen 0.816
Carcinogencity 0.047
EI 0.866
Respiratory 0.072
NR-Aromatase 0.796
Antiviral Yes
Prediction 0.658419