Chemoinformaics analysis of Desrhamnosyl isoacteoside


Molecular Weight 478.45 nRot 8
Heavy Atom Molecular Weight 452.242 nRig 20
Exact Molecular Weight 478.148 nRing 3
Solubility: LogS -2.306 nHRing 1
Solubility: LogP 0.71 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 64.5686
nHD 7 BPOL 32.1594
QED 0.155
Synth 3.899
Natural Product Likeliness 1.516
NR-PPAR-gamma 0.959
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.471
HIA 0.943
CACO-2 -6.221
MDCK 0.00000562
BBB 0.198
PPB 0.965879
VDSS 0.466
FU 0.0583504
CYP1A2-inh 0.052
CYP1A2-sub 0.037
CYP2c19-inh 0.083
CYP2c19-sub 0.053
CYP2c9-inh 0.08
CYP2c9-sub 0.607
CYP2d6-inh 0.076
CYP2d6-sub 0.238
CYP3a4-inh 0.068
CYP3a4-sub 0.044
CL 6.517
T12 0.863
hERG 0.017
Ames 0.638
ROA 0.177
SkinSen 0.951
Carcinogencity 0.196
EI 0.036
Respiratory 0.021
NR-Aromatase 0.86
Antiviral Yes
Prediction 0.768443