Chemoinformaics analysis of PODOPHYLLOTOXIN-BETA-D-GLUCOSIDE


Molecular Weight 576.551 nRot 7
Heavy Atom Molecular Weight 544.295 nRig 32
Exact Molecular Weight 576.184 nRing 6
Solubility: LogS -3.234 nHRing 3
Solubility: LogP 0.142 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 0.003
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.934
HIA 0.013
CACO-2 -5.604
MDCK 0.0000646
BBB 0.221
PPB 0.912273
VDSS 0.946
FU 0.0522973
CYP1A2-inh 0.006
CYP1A2-sub 0.933
CYP2c19-inh 0.012
CYP2c19-sub 0.92
CYP2c9-inh 0.001
CYP2c9-sub 0.321
CYP2d6-inh 0.008
CYP2d6-sub 0.236
CYP3a4-inh 0.497
CYP3a4-sub 0.866
CL 3.031
T12 0.118
hERG 0.022
Ames 0.349
ROA 0.119
SkinSen 0.011
Carcinogencity 0.388
EI 0.006
Respiratory 0.065
NR-Aromatase 0.372
Antiviral Yes
Prediction 0.890876