Chemoinformaics analysis of Podophyllotoxin glucoside


Molecular Weight 576.551 nRot 7
Heavy Atom Molecular Weight 544.295 nRig 32
Exact Molecular Weight 576.184 nRing 6
Solubility: LogS -2.71 nHRing 3
Solubility: LogP 0.807 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 73 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 13 No. of Arom Bond 12
nHA 13 APOL 78.5234
nHD 4 BPOL 46.8586
QED 0.331
Synth 4.567
Natural Product Likeliness 1.866
NR-PPAR-gamma 0.02
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0.948
HIA 0.006
CACO-2 -5.861
MDCK 0.0000544
BBB 0.069
PPB 0.886933
VDSS 0.865
FU 0.0780757
CYP1A2-inh 0.015
CYP1A2-sub 0.965
CYP2c19-inh 0.022
CYP2c19-sub 0.893
CYP2c9-inh 0.017
CYP2c9-sub 0.122
CYP2d6-inh 0.016
CYP2d6-sub 0.161
CYP3a4-inh 0.757
CYP3a4-sub 0.879
CL 3.456
T12 0.275
hERG 0.237
Ames 0.239
ROA 0.044
SkinSen 0.039
Carcinogencity 0.075
EI 0.009
Respiratory 0.196
NR-Aromatase 0.547
Antiviral Yes
Prediction 0.890876