Chemoinformaics analysis of  Urtica-Rhamnogalacturan-RP-3


Molecular Weight 462.407 nRot 5
Heavy Atom Molecular Weight 440.231 nRig 24
Exact Molecular Weight 462.116 nRing 4
Solubility: LogS -3.901 nHRing 2
Solubility: LogP 0.808 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 60.2314
nHD 6 BPOL 29.8826
QED 0.302
Synth 3.836
Natural Product Likeliness 1.912
NR-PPAR-gamma 0.927
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.793
HIA 0.623
CACO-2 -5.959
MDCK 0.000022
BBB 0.123
PPB 0.834643
VDSS 1.003
FU 0.127295
CYP1A2-inh 0.058
CYP1A2-sub 0.073
CYP2c19-inh 0.018
CYP2c19-sub 0.066
CYP2c9-inh 0.014
CYP2c9-sub 0.728
CYP2d6-inh 0.073
CYP2d6-sub 0.257
CYP3a4-inh 0.05
CYP3a4-sub 0.035
CL 3.626
T12 0.544
hERG 0.017
Ames 0.76
ROA 0.049
SkinSen 0.039
Carcinogencity 0.117
EI 0.013
Respiratory 0.022
NR-Aromatase 0.928
Antiviral Yes
Prediction 0.924918