Chemoinformaics analysis of araliasaponin IV
Molecular Weight | 1075.25 | nRot | 11 |
Heavy Atom Molecular Weight | 988.561 | nRig | 51 |
Exact Molecular Weight | 1074.56 | nRing | 9 |
Solubility: LogS | -3.034 | nHRing | 4 |
Solubility: LogP | 2.118 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 161 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 75 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 86 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 53 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 163.498 |
nHD | 13 | BPOL | 101.032 |
QED | 0.064 |
Synth | 6.708 |
Natural Product Likeliness | 2.145 |
NR-PPAR-gamma | 0.054 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.741 |
Pgp-sub | 0.3 |
HIA | 0.985 |
CACO-2 | -6.202 |
MDCK | 0.000127684 |
BBB | 0.063 |
PPB | 0.694311 |
VDSS | 0.032 |
FU | 0.154343 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.1 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.005 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.006 |
CL | 0.242 |
T12 | 0.642 |
hERG | 0.1 |
Ames | 0.093 |
ROA | 0.103 |
SkinSen | 0.025 |
Carcinogencity | 0.013 |
EI | 0.006 |
Respiratory | 0.294 |
NR-Aromatase | 0.738 |
Antiviral | Yes |
Prediction | 0.852187 |