Chemoinformaics analysis of Podophyllinic acid


Molecular Weight 432.425 nRot 6
Heavy Atom Molecular Weight 408.233 nRig 22
Exact Molecular Weight 432.142 nRing 4
Solubility: LogS -3.37 nHRing 1
Solubility: LogP 1.238 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 8 APOL 59.961
nHD 3 BPOL 33.625
QED 0.628
Synth 3.778
Natural Product Likeliness 1.219
NR-PPAR-gamma 0.036
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.055
Pgp-sub 0.024
HIA 0.005
CACO-2 -5.625
MDCK 0.0000143
BBB 0.063
PPB 0.935915
VDSS 0.915
FU 0.0652278
CYP1A2-inh 0.023
CYP1A2-sub 0.942
CYP2c19-inh 0.02
CYP2c19-sub 0.928
CYP2c9-inh 0.022
CYP2c9-sub 0.732
CYP2d6-inh 0.012
CYP2d6-sub 0.183
CYP3a4-inh 0.431
CYP3a4-sub 0.897
CL 5.105
T12 0.748
hERG 0.025
Ames 0.009
ROA 0.05
SkinSen 0.037
Carcinogencity 0.074
EI 0.011
Respiratory 0.334
NR-Aromatase 0.432
Antiviral Yes
Prediction 0.894679