Chemoinformaics analysis of Shonachalin B
Molecular Weight | 266.337 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 266.152 | nRing | 4 |
Solubility: LogS | -2.693 | nHRing | 2 |
Solubility: LogP | 1.865 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 42.9274 |
nHD | 1 | BPOL | 26.4106 |
QED | 0.533 |
Synth | 4.757 |
Natural Product Likeliness | 3.644 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.025 |
HIA | 0.01 |
CACO-2 | -4.785 |
MDCK | 0.0000805 |
BBB | 0.895 |
PPB | 0.312082 |
VDSS | 1.578 |
FU | 0.66927 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.489 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.825 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.104 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.482 |
CYP3a4-inh | 0.183 |
CYP3a4-sub | 0.321 |
CL | 19.993 |
T12 | 0.165 |
hERG | 0.058 |
Ames | 0.021 |
ROA | 0.645 |
SkinSen | 0.101 |
Carcinogencity | 0.052 |
EI | 0.013 |
Respiratory | 0.947 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.771495 |