Chemoinformaics analysis of Tinocordiside
Molecular Weight | 396.48 | nRot | 4 |
Heavy Atom Molecular Weight | 364.224 | nRig | 19 |
Exact Molecular Weight | 396.215 | nRing | 5 |
Solubility: LogS | -2.01 | nHRing | 1 |
Solubility: LogP | 1.067 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 62.0214 |
nHD | 4 | BPOL | 36.4426 |
QED | 0.512 |
Synth | 6.018 |
Natural Product Likeliness | 2.207 |
NR-PPAR-gamma | 0.17 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.324 |
HIA | 0.808 |
CACO-2 | -5.018 |
MDCK | 0.000247939 |
BBB | 0.414 |
PPB | 0.633548 |
VDSS | 0.823 |
FU | 0.390965 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.692 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.181 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.169 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.156 |
CL | 3.315 |
T12 | 0.187 |
hERG | 0.005 |
Ames | 0.339 |
ROA | 0.777 |
SkinSen | 0.022 |
Carcinogencity | 0.062 |
EI | 0.007 |
Respiratory | 0.577 |
NR-Aromatase | 0.033 |
Antiviral | Yes |
Prediction | 0.755886 |