Chemoinformaics analysis of PUERARIA-GLYCOSIDE-1


Molecular Weight 432.381 nRot 3
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 432.106 nRing 4
Solubility: LogS -3.93 nHRing 2
Solubility: LogP -0.37 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 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 10 No. of Arom Bond 17
nHA 10 APOL 56.4259
nHD 7 BPOL 24.4041
QED 0.28
Synth 3.983
Natural Product Likeliness 1.772
NR-PPAR-gamma 0.894
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.809
HIA 0.897
CACO-2 -6.223
MDCK 0.0000172
BBB 0.091
PPB 0.881249
VDSS 0.783
FU 0.14521
CYP1A2-inh 0.047
CYP1A2-sub 0.035
CYP2c19-inh 0.019
CYP2c19-sub 0.052
CYP2c9-inh 0.013
CYP2c9-sub 0.244
CYP2d6-inh 0.057
CYP2d6-sub 0.175
CYP3a4-inh 0.047
CYP3a4-sub 0.017
CL 5.304
T12 0.763
hERG 0.013
Ames 0.71
ROA 0.692
SkinSen 0.244
Carcinogencity 0.144
EI 0.028
Respiratory 0.036
NR-Aromatase 0.907
Antiviral Yes
Prediction 0.891539