Chemoinformaics analysis of Tembetarine
Molecular Weight | 344.431 | nRot | 4 |
Heavy Atom Molecular Weight | 318.223 | nRig | 17 |
Exact Molecular Weight | 344.186 | nRing | 3 |
Solubility: LogS | 0.65 | nHRing | 1 |
Solubility: LogP | -0.183 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 55.0446 |
nHD | 2 | BPOL | 31.8354 |
QED | 0.837 |
Synth | 3.225 |
Natural Product Likeliness | 1.513 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.985 |
HIA | 0.992 |
CACO-2 | -5.584 |
MDCK | 0.00000498 |
BBB | 0.115 |
PPB | 0.342965 |
VDSS | 2.104 |
FU | 0.488365 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.087 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.602 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.944 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.648 |
CL | 5.07 |
T12 | 0.953 |
hERG | 0.114 |
Ames | 0.067 |
ROA | 0.136 |
SkinSen | 0.222 |
Carcinogencity | 0.021 |
EI | 0.018 |
Respiratory | 0.518 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.54667 |