Chemoinformaics analysis of 3-METHYLELLAGIC ACID 8-RHAMNOSIDE


Molecular Weight 462.363 nRot 3
Heavy Atom Molecular Weight 444.219 nRig 27
Exact Molecular Weight 462.08 nRing 5
Solubility: LogS -4.42 nHRing 3
Solubility: LogP -0.12 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 19
nHA 12 APOL 56.6963
nHD 5 BPOL 28.4737
QED 0.204
Synth 4.33
Natural Product Likeliness 1.761
NR-PPAR-gamma 0.889
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.997
HIA 0.758
CACO-2 -6.183
MDCK 0.0000316
BBB 0.022
PPB 0.734625
VDSS 0.986
FU 0.288797
CYP1A2-inh 0.1
CYP1A2-sub 0.826
CYP2c19-inh 0.015
CYP2c19-sub 0.097
CYP2c9-inh 0.017
CYP2c9-sub 0.481
CYP2d6-inh 0.01
CYP2d6-sub 0.158
CYP3a4-inh 0.063
CYP3a4-sub 0.015
CL 2.003
T12 0.487
hERG 0.002
Ames 0.363
ROA 0.124
SkinSen 0.142
Carcinogencity 0.049
EI 0.014
Respiratory 0.049
NR-Aromatase 0.674
Antiviral Yes
Prediction 0.769444