Chemoinformaics analysis of Etoposide phosphate disodium salt


Molecular Weight 712.505 nRot 7
Heavy Atom Molecular Weight 681.257 nRig 38
Exact Molecular Weight 712.115 nRing 7
Solubility: LogS -2.405 nHRing 4
Solubility: LogP 0.244 No. of Aliphatic Rings 5
Acid Count 2 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 79 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 48 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 3
No. of Carbon atom 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 16 No. of Arom Bond 12
nHA 16 APOL 133.783
nHD 2 BPOL 59.7714
QED 0.29
Synth 5.32
Natural Product Likeliness 1.694
NR-PPAR-gamma 0.017
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.028
Pgp-sub 0.572
HIA 0.003
CACO-2 -5.406
MDCK 0.0000726
BBB 0.009
PPB 0.917754
VDSS 0.351
FU 0.0230632
CYP1A2-inh 0.017
CYP1A2-sub 0.978
CYP2c19-inh 0.027
CYP2c19-sub 0.858
CYP2c9-inh 0.101
CYP2c9-sub 0.041
CYP2d6-inh 0.026
CYP2d6-sub 0.153
CYP3a4-inh 0.781
CYP3a4-sub 0.782
CL 1.786
T12 0.684
hERG 0.044
Ames 0.853
ROA 0.517
SkinSen 0.289
Carcinogencity 0.096
EI 0.016
Respiratory 0.903
NR-Aromatase 0.308
Antiviral Yes
Prediction 0.887524