Chemoinformaics analysis of VINCAMINOREINE
Molecular Weight | 354.494 | nRot | 2 |
Heavy Atom Molecular Weight | 324.254 | nRig | 23 |
Exact Molecular Weight | 354.231 | nRing | 4 |
Solubility: LogS | -3.687 | nHRing | 3 |
Solubility: LogP | 4.15 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 60.5478 |
nHD | 0 | BPOL | 36.1202 |
QED | 0.768 |
Synth | 4.988 |
Natural Product Likeliness | 0.745 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.174 |
Pgp-sub | 0.453 |
HIA | 0.007 |
CACO-2 | -4.694 |
MDCK | 0.0000217 |
BBB | 0.984 |
PPB | 0.620796 |
VDSS | 2.774 |
FU | 0.424191 |
CYP1A2-inh | 0.225 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.292 |
CYP2d6-inh | 0.935 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.938 |
CYP3a4-sub | 0.857 |
CL | 8.542 |
T12 | 0.058 |
hERG | 0.877 |
Ames | 0.39 |
ROA | 0.507 |
SkinSen | 0.036 |
Carcinogencity | 0.278 |
EI | 0.01 |
Respiratory | 0.915 |
NR-Aromatase | 0.048 |
Antiviral | Yes |
Prediction | 0.627451 |