Chemoinformaics analysis of 1-0-(beta-d-glucopyranosyl)-picropodophyllin


Molecular Weight 666.579 nRot 10
Heavy Atom Molecular Weight 624.243 nRig 24
Exact Molecular Weight 666.222 nRing 4
Solubility: LogS -0.918 nHRing 4
Solubility: LogP -3.442 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 87 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 4
No. of Carbon atom 24 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 21 APOL 84.9273
nHD 14 BPOL 54.2867
QED 0.103
Synth 5.074
Natural Product Likeliness 1.235
NR-PPAR-gamma 0.001
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.997
HIA 1
CACO-2 -6.668
MDCK 0.000487161
BBB 0.404
PPB 0.161742
VDSS 0.067
FU 0.503113
CYP1A2-inh 0.003
CYP1A2-sub 0.003
CYP2c19-inh 0.004
CYP2c19-sub 0.046
CYP2c9-inh 0
CYP2c9-sub 0.006
CYP2d6-inh 0
CYP2d6-sub 0.037
CYP3a4-inh 0.002
CYP3a4-sub 0
CL 0.448
T12 0.895
hERG 0.599
Ames 0.069
ROA 0.01
SkinSen 0.455
Carcinogencity 0.006
EI 0.014
Respiratory 0.009
NR-Aromatase 0.158
Antiviral Yes
Prediction 0.719151