Chemoinformaics analysis of Thebaine
Molecular Weight | 311.381 | nRot | 2 |
Heavy Atom Molecular Weight | 290.213 | nRig | 22 |
Exact Molecular Weight | 311.152 | nRing | 5 |
Solubility: LogS | -3.056 | nHRing | 2 |
Solubility: LogP | 2.786 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 49.2387 |
nHD | 0 | BPOL | 27.9853 |
QED | 0.839 |
Synth | 5.126 |
Natural Product Likeliness | 2.197 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.628 |
Pgp-sub | 0.452 |
HIA | 0.004 |
CACO-2 | -4.759 |
MDCK | 0.0000186 |
BBB | 0.997 |
PPB | 0.591489 |
VDSS | 2.69 |
FU | 0.390286 |
CYP1A2-inh | 0.109 |
CYP1A2-sub | 0.639 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.952 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.202 |
CYP2d6-inh | 0.474 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.932 |
CL | 8.871 |
T12 | 0.523 |
hERG | 0.873 |
Ames | 0.241 |
ROA | 0.96 |
SkinSen | 0.605 |
Carcinogencity | 0.817 |
EI | 0.011 |
Respiratory | 0.965 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.759927 |