Chemoinformaics analysis of THALICOSIDE A
Molecular Weight | 799.008 | nRot | 11 |
Heavy Atom Molecular Weight | 728.448 | nRig | 35 |
Exact Molecular Weight | 798.477 | nRing | 7 |
Solubility: LogS | -2.795 | nHRing | 2 |
Solubility: LogP | 1.182 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 126 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 128.044 |
nHD | 10 | BPOL | 77.1685 |
QED | 0.103 |
Synth | 6.826 |
Natural Product Likeliness | 2.594 |
NR-PPAR-gamma | 0.176 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.032 |
Pgp-sub | 0.06 |
HIA | 0.992 |
CACO-2 | -5.919 |
MDCK | 0.0000987 |
BBB | 0.097 |
PPB | 0.806439 |
VDSS | 0.353 |
FU | 0.0742826 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.169 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.538 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.021 |
CL | 0.686 |
T12 | 0.043 |
hERG | 0.039 |
Ames | 0.079 |
ROA | 0.811 |
SkinSen | 0.016 |
Carcinogencity | 0.012 |
EI | 0.002 |
Respiratory | 0.098 |
NR-Aromatase | 0.759 |
Antiviral | Yes |
Prediction | 0.852741 |