Chemoinformaics analysis of ISORHAMNETIN-3-GLUCOSIDE


Molecular Weight 478.406 nRot 5
Heavy Atom Molecular Weight 456.23 nRig 24
Exact Molecular Weight 478.111 nRing 4
Solubility: LogS -3.968 nHRing 2
Solubility: LogP 0.015 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 12 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 12 No. of Arom Bond 17
nHA 12 APOL 61.0334
nHD 7 BPOL 29.8826
QED 0.254
Synth 3.956
Natural Product Likeliness 2.052
NR-PPAR-gamma 0.917
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.921
HIA 0.781
CACO-2 -6.156
MDCK 0.0000187
BBB 0.1
PPB 0.837034
VDSS 0.985
FU 0.162205
CYP1A2-inh 0.053
CYP1A2-sub 0.077
CYP2c19-inh 0.014
CYP2c19-sub 0.057
CYP2c9-inh 0.01
CYP2c9-sub 0.484
CYP2d6-inh 0.068
CYP2d6-sub 0.208
CYP3a4-inh 0.07
CYP3a4-sub 0.02
CL 5.602
T12 0.823
hERG 0.016
Ames 0.773
ROA 0.053
SkinSen 0.05
Carcinogencity 0.037
EI 0.015
Respiratory 0.03
NR-Aromatase 0.876
Antiviral Yes
Prediction 0.918377