Chemoinformaics analysis of TYPHASTEROL
Molecular Weight | 448.688 | nRot | 5 |
Heavy Atom Molecular Weight | 400.304 | nRig | 21 |
Exact Molecular Weight | 448.355 | nRing | 4 |
Solubility: LogS | -4.84 | nHRing | 0 |
Solubility: LogP | 3.961 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 81.9741 |
nHD | 3 | BPOL | 49.0219 |
QED | 0.563 |
Synth | 4.824 |
Natural Product Likeliness | 2.556 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.106 |
Pgp-sub | 0.047 |
HIA | 0.046 |
CACO-2 | -4.788 |
MDCK | 0.0000578 |
BBB | 0.843 |
PPB | 0.960261 |
VDSS | 1.434 |
FU | 0.0240898 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.586 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.915 |
CYP2c9-inh | 0.067 |
CYP2c9-sub | 0.228 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.505 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.487 |
CL | 22.636 |
T12 | 0.08 |
hERG | 0.022 |
Ames | 0.03 |
ROA | 0.576 |
SkinSen | 0.044 |
Carcinogencity | 0.015 |
EI | 0.007 |
Respiratory | 0.623 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.68796 |