Chemoinformaics analysis of 3alpha,6beta-Ditigloyloxytropan-7beta-ol
Molecular Weight | 337.416 | nRot | 4 |
Heavy Atom Molecular Weight | 310.2 | nRig | 13 |
Exact Molecular Weight | 337.189 | nRing | 2 |
Solubility: LogS | -2.103 | nHRing | 2 |
Solubility: LogP | 1.509 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 53.1734 |
nHD | 1 | BPOL | 34.0046 |
QED | 0.62 |
Synth | 5.153 |
Natural Product Likeliness | 2.238 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.867 |
Pgp-sub | 0.007 |
HIA | 0.108 |
CACO-2 | -4.659 |
MDCK | 0.0000299 |
BBB | 0.341 |
PPB | 0.305477 |
VDSS | 1.877 |
FU | 0.43399 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.198 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.83 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.307 |
CYP2d6-inh | 0.958 |
CYP2d6-sub | 0.756 |
CYP3a4-inh | 0.331 |
CYP3a4-sub | 0.688 |
CL | 11.263 |
T12 | 0.638 |
hERG | 0.045 |
Ames | 0.01 |
ROA | 0.503 |
SkinSen | 0.326 |
Carcinogencity | 0.06 |
EI | 0.014 |
Respiratory | 0.809 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.91458 |