Chemoinformaics analysis of Chikusetsusaponin IVc
Molecular Weight | 947.166 | nRot | 12 |
Heavy Atom Molecular Weight | 864.51 | nRig | 39 |
Exact Molecular Weight | 946.55 | nRing | 7 |
Solubility: LogS | -2.874 | nHRing | 3 |
Solubility: LogP | 1.448 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 148 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 149.273 |
nHD | 12 | BPOL | 92.679 |
QED | 0.09 |
Synth | 6.503 |
Natural Product Likeliness | 2.463 |
NR-PPAR-gamma | 0.157 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.994 |
Pgp-sub | 0.072 |
HIA | 0.999 |
CACO-2 | -5.778 |
MDCK | 0.000233454 |
BBB | 0.115 |
PPB | 0.588521 |
VDSS | 0.02 |
FU | 0.103228 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.129 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.069 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.012 |
CL | 0.554 |
T12 | 0.031 |
hERG | 0.024 |
Ames | 0.068 |
ROA | 0.424 |
SkinSen | 0.004 |
Carcinogencity | 0.006 |
EI | 0.001 |
Respiratory | 0.169 |
NR-Aromatase | 0.649 |
Antiviral | Yes |
Prediction | 0.835376 |