Chemoinformaics analysis of Vincristine sulfate
Molecular Weight | 923.051 | nRot | 8 |
Heavy Atom Molecular Weight | 864.587 | nRig | 49 |
Exact Molecular Weight | 922.367 | nRing | 9 |
Solubility: LogS | -4.228 | nHRing | 6 |
Solubility: LogP | 3.779 | No. of Aliphatic Rings | 6 |
Acid Count | 2 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 46 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 14 | No. of Arom Bond | 16 |
nHA | 14 | APOL | 134.022 |
nHD | 5 | BPOL | 80.958 |
QED | 0.131 |
Synth | 7.261 |
Natural Product Likeliness | 1.466 |
NR-PPAR-gamma | 0.159 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.279 |
Pgp-sub | 0.981 |
HIA | 0.982 |
CACO-2 | -5.452 |
MDCK | 0.0000158 |
BBB | 0.13 |
PPB | 0.746863 |
VDSS | 1.659 |
FU | 0.19035 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.986 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.21 |
CYP2d6-inh | 0.809 |
CYP2d6-sub | 0.66 |
CYP3a4-inh | 0.868 |
CYP3a4-sub | 0.939 |
CL | 1.883 |
T12 | 0.001 |
hERG | 0.838 |
Ames | 0.029 |
ROA | 0.998 |
SkinSen | 0.005 |
Carcinogencity | 0.288 |
EI | 0.004 |
Respiratory | 0.961 |
NR-Aromatase | 0.28 |
Antiviral | Yes |
Prediction | 0.865771 |