Chemoinformaics analysis of Epiisopodophyllotoxin


Molecular Weight 414.41 nRot 4
Heavy Atom Molecular Weight 392.234 nRig 26
Exact Molecular Weight 414.131 nRing 5
Solubility: LogS -4.216 nHRing 2
Solubility: LogP 2.268 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 57.8254
nHD 1 BPOL 33.3546
QED 0.763
Synth 3.752
Natural Product Likeliness 1.515
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.024
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.825
MDCK 0.000052
BBB 0.724
PPB 0.895684
VDSS 1.383
FU 0.0826949
CYP1A2-inh 0.06
CYP1A2-sub 0.978
CYP2c19-inh 0.528
CYP2c19-sub 0.91
CYP2c9-inh 0.16
CYP2c9-sub 0.729
CYP2d6-inh 0.124
CYP2d6-sub 0.767
CYP3a4-inh 0.924
CYP3a4-sub 0.927
CL 12.04
T12 0.195
hERG 0.119
Ames 0.053
ROA 0.179
SkinSen 0.099
Carcinogencity 0.168
EI 0.05
Respiratory 0.826
NR-Aromatase 0.488
Antiviral Yes
Prediction 0.830092