Chemoinformaics analysis of transvaalin
Molecular Weight | 440.712 | nRot | 2 |
Heavy Atom Molecular Weight | 392.328 | nRig | 8 |
Exact Molecular Weight | 440.365 | nRing | 5 |
Solubility: LogS | -1.77 | nHRing | 0 |
Solubility: LogP | 2.325 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.7101 |
nHD | 1 | BPOL | 49.0219 |
QED | 0.552 |
Synth | 1.831 |
Natural Product Likeliness | 0.87 |
NR-PPAR-gamma | 0.048 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.029 |
HIA | 0.009 |
CACO-2 | -4.512 |
MDCK | 0.0000217 |
BBB | 0.842 |
PPB | 0.796232 |
VDSS | 0.568 |
FU | 0.148302 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.65 |
CYP2c19-inh | 0.781 |
CYP2c19-sub | 0.33 |
CYP2c9-inh | 0.422 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.822 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.308 |
CL | 12.352 |
T12 | 0.916 |
hERG | 0.052 |
Ames | 0.18 |
ROA | 0.75 |
SkinSen | 0.938 |
Carcinogencity | 0.474 |
EI | 0.477 |
Respiratory | 0.514 |
NR-Aromatase | 0.064 |
Antiviral | No |
Prediction | 0.863992 |