Chemoinformaics analysis of Vertine
Molecular Weight | 435.52 | nRot | 2 |
Heavy Atom Molecular Weight | 406.288 | nRig | 31 |
Exact Molecular Weight | 435.205 | nRing | 5 |
Solubility: LogS | -4.914 | nHRing | 3 |
Solubility: LogP | 4.689 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 67.867 |
nHD | 1 | BPOL | 36.879 |
QED | 0.69 |
Synth | 5.37 |
Natural Product Likeliness | 1.903 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.081 |
Pgp-sub | 0.913 |
HIA | 0.005 |
CACO-2 | -4.768 |
MDCK | 0.0000748 |
BBB | 0.702 |
PPB | 0.957819 |
VDSS | 1.581 |
FU | 0.0463312 |
CYP1A2-inh | 0.206 |
CYP1A2-sub | 0.804 |
CYP2c19-inh | 0.294 |
CYP2c19-sub | 0.841 |
CYP2c9-inh | 0.151 |
CYP2c9-sub | 0.917 |
CYP2d6-inh | 0.905 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.545 |
CYP3a4-sub | 0.8 |
CL | 9.25 |
T12 | 0.233 |
hERG | 0.748 |
Ames | 0.807 |
ROA | 0.229 |
SkinSen | 0.944 |
Carcinogencity | 0.156 |
EI | 0.011 |
Respiratory | 0.859 |
NR-Aromatase | 0.051 |
Antiviral | Yes |
Prediction | 0.829661 |