Chemoinformaics analysis of VESPERTILIN
Molecular Weight | 344.495 | nRot | 0 |
Heavy Atom Molecular Weight | 312.239 | nRig | 25 |
Exact Molecular Weight | 344.235 | nRing | 5 |
Solubility: LogS | -5.602 | nHRing | 1 |
Solubility: LogP | 4.275 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 60.4834 |
nHD | 1 | BPOL | 34.7066 |
QED | 0.532 |
Synth | 4.537 |
Natural Product Likeliness | 3.181 |
NR-PPAR-gamma | 0.143 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -4.747 |
MDCK | 0.0000393 |
BBB | 0.814 |
PPB | 0.891959 |
VDSS | 1.274 |
FU | 0.0779603 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.506 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.882 |
CYP2c9-inh | 0.106 |
CYP2c9-sub | 0.226 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.535 |
CYP3a4-inh | 0.504 |
CYP3a4-sub | 0.613 |
CL | 19.281 |
T12 | 0.047 |
hERG | 0.008 |
Ames | 0.022 |
ROA | 0.685 |
SkinSen | 0.027 |
Carcinogencity | 0.389 |
EI | 0.012 |
Respiratory | 0.248 |
NR-Aromatase | 0.039 |
Antiviral | No |
Prediction | 0.66613 |