Chemoinformaics analysis of O-ACETYLTROPINE
Molecular Weight | 183.251 | nRot | 1 |
Heavy Atom Molecular Weight | 166.115 | nRig | 10 |
Exact Molecular Weight | 183.126 | nRing | 2 |
Solubility: LogS | -1.054 | nHRing | 2 |
Solubility: LogP | 0.798 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 10 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 30.7395 |
nHD | 0 | BPOL | 21.3685 |
QED | 0.572 |
Synth | 3.77 |
Natural Product Likeliness | 1.345 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.289 |
HIA | 0.008 |
CACO-2 | -4.613 |
MDCK | 0.000236849 |
BBB | 0.349 |
PPB | 0.16563 |
VDSS | 1.758 |
FU | 0.830902 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.746 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0.812 |
CYP2d6-sub | 0.767 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.557 |
CL | 7.217 |
T12 | 0.493 |
hERG | 0.122 |
Ames | 0.032 |
ROA | 0.054 |
SkinSen | 0.796 |
Carcinogencity | 0.421 |
EI | 0.037 |
Respiratory | 0.948 |
NR-Aromatase | 0.001 |
Antiviral | No |
Prediction | 0.907063 |