Chemoinformaics analysis of Tropane
Molecular Weight | 125.215 | nRot | 0 |
Heavy Atom Molecular Weight | 110.095 | nRig | 9 |
Exact Molecular Weight | 125.12 | nRing | 2 |
Solubility: LogS | -1.169 | nHRing | 2 |
Solubility: LogP | 1.03 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 8 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 24.4619 |
nHD | 0 | BPOL | 16.7581 |
QED | 0.475 |
Synth | 3.595 |
Natural Product Likeliness | 0.054 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.993 |
HIA | 0.006 |
CACO-2 | -4.586 |
MDCK | 0.00000987 |
BBB | 0.944 |
PPB | 0.369499 |
VDSS | 3.287 |
FU | 0.644184 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.343 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.926 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.096 |
CYP2d6-inh | 0.922 |
CYP2d6-sub | 0.897 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.564 |
CL | 6.336 |
T12 | 0.217 |
hERG | 0.072 |
Ames | 0.217 |
ROA | 0.022 |
SkinSen | 0.943 |
Carcinogencity | 0.5 |
EI | 0.881 |
Respiratory | 0.938 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.948497 |