Chemoinformaics analysis of Thevetioside B
Molecular Weight | 957.032 | nRot | 12 |
Heavy Atom Molecular Weight | 892.52 | nRig | 5 |
Exact Molecular Weight | 956.404 | nRing | 8 |
Solubility: LogS | 0.227 | nHRing | 4 |
Solubility: LogP | -1.903 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 132 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 49 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 19 | No. of Arom Bond | 5 |
nHA | 19 | APOL | 139.743 |
nHD | 1 | BPOL | 89.3773 |
QED | 0.443 |
Synth | 3.621 |
Natural Product Likeliness | 3.008 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.027 |
HIA | 0.707 |
CACO-2 | -5.197 |
MDCK | 0.00098007 |
BBB | 0.385 |
PPB | 0.102683 |
VDSS | 0.681 |
FU | 0.853715 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.635 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.192 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.054 |
CL | 2.05 |
T12 | 0.692 |
hERG | 0.03 |
Ames | 0.423 |
ROA | 0.205 |
SkinSen | 0.112 |
Carcinogencity | 0.026 |
EI | 0.073 |
Respiratory | 0.025 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.83219 |