Chemoinformaics analysis of VENTILONE B
Molecular Weight | 302.238 | nRot | 1 |
Heavy Atom Molecular Weight | 292.158 | nRig | 21 |
Exact Molecular Weight | 302.043 | nRing | 4 |
Solubility: LogS | -4.567 | nHRing | 2 |
Solubility: LogP | 3.169 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 7 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 37.3319 |
nHD | 1 | BPOL | 18.7121 |
QED | 0.732 |
Synth | 3.105 |
Natural Product Likeliness | 1.808 |
NR-PPAR-gamma | 0.056 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.955 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.78 |
MDCK | 0.0000183 |
BBB | 0.033 |
PPB | 0.972944 |
VDSS | 0.405 |
FU | 0.0394837 |
CYP1A2-inh | 0.878 |
CYP1A2-sub | 0.855 |
CYP2c19-inh | 0.194 |
CYP2c19-sub | 0.111 |
CYP2c9-inh | 0.637 |
CYP2c9-sub | 0.761 |
CYP2d6-inh | 0.412 |
CYP2d6-sub | 0.248 |
CYP3a4-inh | 0.702 |
CYP3a4-sub | 0.16 |
CL | 13.496 |
T12 | 0.092 |
hERG | 0.015 |
Ames | 0.895 |
ROA | 0.858 |
SkinSen | 0.16 |
Carcinogencity | 0.931 |
EI | 0.867 |
Respiratory | 0.373 |
NR-Aromatase | 0.26 |
Antiviral | Yes |
Prediction | 0.740509 |