Chemoinformaics analysis of Podophyllotoxone
Molecular Weight | 412.394 | nRot | 4 |
Heavy Atom Molecular Weight | 392.234 | nRig | 25 |
Exact Molecular Weight | 412.116 | nRing | 5 |
Solubility: LogS | -4.707 | nHRing | 2 |
Solubility: LogP | 2.415 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | 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 | 20 | 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 | 56.4919 |
nHD | 0 | BPOL | 32.2161 |
QED | 0.672 |
Synth | 3.331 |
Natural Product Likeliness | 1.172 |
NR-PPAR-gamma | 0.46 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.059 |
Pgp-sub | 0.199 |
HIA | 0.004 |
CACO-2 | -5.008 |
MDCK | 0.0000427 |
BBB | 0.035 |
PPB | 0.876518 |
VDSS | 0.716 |
FU | 0.0875802 |
CYP1A2-inh | 0.334 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.178 |
CYP2c19-sub | 0.829 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.77 |
CYP2d6-inh | 0.255 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.525 |
CYP3a4-sub | 0.36 |
CL | 6.963 |
T12 | 0.559 |
hERG | 0.046 |
Ames | 0.59 |
ROA | 0.07 |
SkinSen | 0.298 |
Carcinogencity | 0.408 |
EI | 0.022 |
Respiratory | 0.901 |
NR-Aromatase | 0.823 |
Antiviral | Yes |
Prediction | 0.850001 |