Chemoinformaics analysis of Gossypetin 3-glucoside


Molecular Weight 480.378 nRot 4
Heavy Atom Molecular Weight 460.218 nRig 24
Exact Molecular Weight 480.09 nRing 4
Solubility: LogS -3.894 nHRing 2
Solubility: LogP -0.26 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 13 No. of Arom Bond 17
nHA 13 APOL 58.8319
nHD 9 BPOL 26.1401
QED 0.164
Synth 4.141
Natural Product Likeliness 2.236
NR-PPAR-gamma 0.854
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0.397
HIA 0.677
CACO-2 -6.338
MDCK 0.00000962
BBB 0.01
PPB 0.883457
VDSS 0.807
FU 0.17877
CYP1A2-inh 0.081
CYP1A2-sub 0.032
CYP2c19-inh 0.01
CYP2c19-sub 0.044
CYP2c9-inh 0.019
CYP2c9-sub 0.094
CYP2d6-inh 0.007
CYP2d6-sub 0.137
CYP3a4-inh 0.022
CYP3a4-sub 0.006
CL 4.761
T12 0.928
hERG 0.098
Ames 0.879
ROA 0.034
SkinSen 0.835
Carcinogencity 0.05
EI 0.299
Respiratory 0.021
NR-Aromatase 0.758
Antiviral Yes
Prediction 0.863891