Chemoinformaics analysis of THALICTOSIDE A
Molecular Weight | 913.152 | nRot | 12 |
Heavy Atom Molecular Weight | 832.512 | nRig | 41 |
Exact Molecular Weight | 912.545 | nRing | 8 |
Solubility: LogS | -3.068 | nHRing | 3 |
Solubility: LogP | 2.502 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 144 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 146.335 |
nHD | 10 | BPOL | 90.6726 |
QED | 0.099 |
Synth | 7.092 |
Natural Product Likeliness | 2.692 |
NR-PPAR-gamma | 0.45 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.2 |
Pgp-sub | 0.013 |
HIA | 0.982 |
CACO-2 | -5.695 |
MDCK | 0.0000812 |
BBB | 0.036 |
PPB | 0.848599 |
VDSS | 0.317 |
FU | 0.0664839 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.257 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.051 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.03 |
CL | 0.426 |
T12 | 0.014 |
hERG | 0.023 |
Ames | 0.077 |
ROA | 0.224 |
SkinSen | 0.007 |
Carcinogencity | 0.011 |
EI | 0.002 |
Respiratory | 0.836 |
NR-Aromatase | 0.671 |
Antiviral | Yes |
Prediction | 0.849172 |