Chemoinformaics analysis of Vitedoamine A
Molecular Weight | 351.358 | nRot | 3 |
Heavy Atom Molecular Weight | 334.222 | nRig | 21 |
Exact Molecular Weight | 351.111 | nRing | 4 |
Solubility: LogS | -4.475 | nHRing | 1 |
Solubility: LogP | 3.477 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 3 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 49.8455 |
nHD | 3 | BPOL | 21.9645 |
QED | 0.445 |
Synth | 2.686 |
Natural Product Likeliness | 0.676 |
NR-PPAR-gamma | 0.94 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.194 |
HIA | 0.147 |
CACO-2 | -5.223 |
MDCK | 0.00000739 |
BBB | 0.006 |
PPB | 0.934529 |
VDSS | 0.627 |
FU | 0.0881677 |
CYP1A2-inh | 0.941 |
CYP1A2-sub | 0.924 |
CYP2c19-inh | 0.294 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.499 |
CYP2c9-sub | 0.875 |
CYP2d6-inh | 0.526 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.38 |
CYP3a4-sub | 0.165 |
CL | 10.279 |
T12 | 0.81 |
hERG | 0.055 |
Ames | 0.545 |
ROA | 0.249 |
SkinSen | 0.915 |
Carcinogencity | 0.103 |
EI | 0.591 |
Respiratory | 0.797 |
NR-Aromatase | 0.906 |
Antiviral | Yes |
Prediction | 0.907608 |