Chemoinformaics analysis of 7,12-Diacetyltrichilin-B
Molecular Weight | 758.814 | nRot | 8 |
Heavy Atom Molecular Weight | 708.414 | nRig | 37 |
Exact Molecular Weight | 758.315 | nRing | 7 |
Solubility: LogS | -4.26 | nHRing | 3 |
Solubility: LogP | 2.625 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 39 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 15 | No. of Arom Bond | 5 |
nHA | 15 | APOL | 110.5 |
nHD | 1 | BPOL | 69.2563 |
QED | 0.23 |
Synth | 7.349 |
Natural Product Likeliness | 2.843 |
NR-PPAR-gamma | 0.832 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.957 |
HIA | 0.672 |
CACO-2 | -5.335 |
MDCK | 0.000161715 |
BBB | 0.324 |
PPB | 0.505028 |
VDSS | 1.364 |
FU | 0.397126 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.031 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.011 |
CYP2d6-inh | 0.277 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0.429 |
CYP3a4-sub | 0.505 |
CL | 3.878 |
T12 | 0.011 |
hERG | 0.027 |
Ames | 0.031 |
ROA | 0.994 |
SkinSen | 0.024 |
Carcinogencity | 0.027 |
EI | 0.03 |
Respiratory | 0.977 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.902765 |