Chemoinformaics analysis of  Hederagenin-3-O-Alpha-Lrhemnopyranosyl...Pyranoside


Molecular Weight 634.851 nRot 5
Heavy Atom Molecular Weight 576.387 nRig 33
Exact Molecular Weight 634.408 nRing 6
Solubility: LogS -3.412 nHRing 1
Solubility: LogP 3.47 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 103 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 8 APOL 106.012
nHD 6 BPOL 62.526
QED 0.194
Synth 5.298
Natural Product Likeliness 3.12
NR-PPAR-gamma 0.817
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.614
CACO-2 -5.479
MDCK 0.0000122
BBB 0.078
PPB 0.951501
VDSS 0.718
FU 0.0472678
CYP1A2-inh 0
CYP1A2-sub 0.413
CYP2c19-inh 0.002
CYP2c19-sub 0.849
CYP2c9-inh 0.005
CYP2c9-sub 0.134
CYP2d6-inh 0.001
CYP2d6-sub 0.131
CYP3a4-inh 0.063
CYP3a4-sub 0.078
CL 1.184
T12 0.052
hERG 0.002
Ames 0.099
ROA 0.102
SkinSen 0.004
Carcinogencity 0.041
EI 0.005
Respiratory 0.866
NR-Aromatase 0.86
Antiviral Yes
Prediction 0.797585