Chemoinformaics analysis of Chikusetsusaponin-Ib
Molecular Weight | 927.091 | nRot | 9 |
Heavy Atom Molecular Weight | 852.499 | nRig | 45 |
Exact Molecular Weight | 926.487 | nRing | 8 |
Solubility: LogS | -3.514 | nHRing | 3 |
Solubility: LogP | 2.832 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 139 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 47 | 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 | 17 | APOL | 142.269 |
nHD | 10 | BPOL | 86.3893 |
QED | 0.087 |
Synth | 6.228 |
Natural Product Likeliness | 2.39 |
NR-PPAR-gamma | 0.09 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.736 |
Pgp-sub | 0.056 |
HIA | 0.921 |
CACO-2 | -6.094 |
MDCK | 0.0000856 |
BBB | 0.052 |
PPB | 0.799463 |
VDSS | 0.335 |
FU | 0.144976 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.187 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.06 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.009 |
CL | 0.697 |
T12 | 0.585 |
hERG | 0.014 |
Ames | 0.142 |
ROA | 0.084 |
SkinSen | 0.035 |
Carcinogencity | 0.026 |
EI | 0.007 |
Respiratory | 0.841 |
NR-Aromatase | 0.715 |
Antiviral | Yes |
Prediction | 0.84996 |