Chemoinformaics analysis of (-)-TROPONE
Molecular Weight | 257.245 | nRot | 3 |
Heavy Atom Molecular Weight | 246.157 | nRig | 15 |
Exact Molecular Weight | 257.069 | nRing | 2 |
Solubility: LogS | -3.061 | nHRing | 0 |
Solubility: LogP | 1.538 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 13 |
nHA | 4 | APOL | 35.0227 |
nHD | 1 | BPOL | 13.0693 |
QED | 0.674 |
Synth | 2.609 |
Natural Product Likeliness | -0.415 |
NR-PPAR-gamma | 0.087 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.111 |
HIA | 0.025 |
CACO-2 | -4.713 |
MDCK | 0.000263776 |
BBB | 0.457 |
PPB | 0.834616 |
VDSS | 0.318 |
FU | 0.0723051 |
CYP1A2-inh | 0.265 |
CYP1A2-sub | 0.385 |
CYP2c19-inh | 0.541 |
CYP2c19-sub | 0.785 |
CYP2c9-inh | 0.318 |
CYP2c9-sub | 0.912 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.43 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.721 |
CL | 1.743 |
T12 | 0.548 |
hERG | 0.037 |
Ames | 0.537 |
ROA | 0.205 |
SkinSen | 0.665 |
Carcinogencity | 0.504 |
EI | 0.87 |
Respiratory | 0.832 |
NR-Aromatase | 0.53 |
Antiviral | Yes |
Prediction | 0.617473 |