Chemoinformaics analysis of cis-Scirpusin A
Molecular Weight | 470.477 | nRot | 4 |
Heavy Atom Molecular Weight | 448.301 | nRig | 29 |
Exact Molecular Weight | 470.137 | nRing | 5 |
Solubility: LogS | -3.496 | nHRing | 1 |
Solubility: LogP | 4.174 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 4 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 7 | No. of Arom Bond | 24 |
nHA | 7 | APOL | 67.0434 |
nHD | 6 | BPOL | 23.8066 |
QED | 0.175 |
Synth | 3.642 |
Natural Product Likeliness | 1.493 |
NR-PPAR-gamma | 0.922 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.627 |
Pgp-sub | 0.001 |
HIA | 0.195 |
CACO-2 | -5.911 |
MDCK | 0.00000718 |
BBB | 0.012 |
PPB | 0.978356 |
VDSS | 0.67 |
FU | 0.0249595 |
CYP1A2-inh | 0.699 |
CYP1A2-sub | 0.285 |
CYP2c19-inh | 0.697 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.785 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.278 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.71 |
CYP3a4-sub | 0.186 |
CL | 13.88 |
T12 | 0.751 |
hERG | 0.204 |
Ames | 0.313 |
ROA | 0.354 |
SkinSen | 0.962 |
Carcinogencity | 0.068 |
EI | 0.899 |
Respiratory | 0.1 |
NR-Aromatase | 0.955 |
Antiviral | Yes |
Prediction | 0.71323 |