Chemoinformaics analysis of Epipicropodophyllin


Molecular Weight 414.41 nRot 4
Heavy Atom Molecular Weight 392.234 nRig 26
Exact Molecular Weight 414.131 nRing 5
Solubility: LogS -3.829 nHRing 2
Solubility: LogP 2.205 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 0.004
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.89
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.843
MDCK 0.0000477
BBB 0.46
PPB 0.92561
VDSS 1.324
FU 0.0644237
CYP1A2-inh 0.054
CYP1A2-sub 0.975
CYP2c19-inh 0.527
CYP2c19-sub 0.913
CYP2c9-inh 0.171
CYP2c9-sub 0.789
CYP2d6-inh 0.118
CYP2d6-sub 0.588
CYP3a4-inh 0.932
CYP3a4-sub 0.923
CL 8.945
T12 0.237
hERG 0.064
Ames 0.088
ROA 0.099
SkinSen 0.051
Carcinogencity 0.119
EI 0.021
Respiratory 0.717
NR-Aromatase 0.476
Antiviral Yes
Prediction 0.830092