Chemoinformaics analysis of Desacetoxyvinblastine
Molecular Weight | 752.953 | nRot | 6 |
Heavy Atom Molecular Weight | 696.505 | nRig | 0 |
Exact Molecular Weight | 752.415 | nRing | 9 |
Solubility: LogS | -7.222 | nHRing | 6 |
Solubility: LogP | 9.004 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 111 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 44 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 7 | No. of Arom Bond | 16 |
nHA | 10 | APOL | 120.834 |
nHD | 3 | BPOL | 68.8236 |
QED | 0.289 |
Synth | 1.593 |
Natural Product Likeliness | 0.37 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.764 |
MDCK | 0.00000698 |
BBB | 0.108 |
PPB | 0.981466 |
VDSS | 3.878 |
FU | 0.0170982 |
CYP1A2-inh | 0.14 |
CYP1A2-sub | 0.181 |
CYP2c19-inh | 0.328 |
CYP2c19-sub | 0.087 |
CYP2c9-inh | 0.108 |
CYP2c9-sub | 0.969 |
CYP2d6-inh | 0.109 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.177 |
CYP3a4-sub | 0.054 |
CL | 4.779 |
T12 | 0.045 |
hERG | 0.194 |
Ames | 0.007 |
ROA | 0.027 |
SkinSen | 0.951 |
Carcinogencity | 0.032 |
EI | 0.94 |
Respiratory | 0.359 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.914658 |