Chemoinformaics analysis of Bullatantriol
Molecular Weight | 256.386 | nRot | 2 |
Heavy Atom Molecular Weight | 228.162 | nRig | 10 |
Exact Molecular Weight | 256.204 | nRing | 2 |
Solubility: LogS | -1.553 | nHRing | 0 |
Solubility: LogP | 1.55 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 46.1262 |
nHD | 3 | BPOL | 28.0898 |
QED | 0.709 |
Synth | 4.363 |
Natural Product Likeliness | 3.007 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.006 |
HIA | 0.011 |
CACO-2 | -4.539 |
MDCK | 0.0000197 |
BBB | 0.962 |
PPB | 0.423425 |
VDSS | 0.969 |
FU | 0.452568 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.286 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.839 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.636 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.359 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.156 |
CL | 10.66 |
T12 | 0.471 |
hERG | 0.014 |
Ames | 0.018 |
ROA | 0.034 |
SkinSen | 0.078 |
Carcinogencity | 0.024 |
EI | 0.043 |
Respiratory | 0.015 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.860662 |