Chemoinformaics analysis of Dioscin
Molecular Weight | 869.055 | nRot | 7 |
Heavy Atom Molecular Weight | 796.479 | nRig | 48 |
Exact Molecular Weight | 868.482 | nRing | 9 |
Solubility: LogS | -3.18 | nHRing | 5 |
Solubility: LogP | 2.49 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 133 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 45 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 135.991 |
nHD | 8 | BPOL | 86.1189 |
QED | 0.168 |
Synth | 6.675 |
Natural Product Likeliness | 2.483 |
NR-PPAR-gamma | 0.02 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.023 |
Pgp-sub | 0.015 |
HIA | 0.918 |
CACO-2 | -5.609 |
MDCK | 0.000132483 |
BBB | 0.041 |
PPB | 0.888765 |
VDSS | 0.215 |
FU | 0.0746145 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.141 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.265 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.156 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.048 |
CL | 0.559 |
T12 | 0.019 |
hERG | 0.015 |
Ames | 0.109 |
ROA | 0.968 |
SkinSen | 0.002 |
Carcinogencity | 0.108 |
EI | 0.002 |
Respiratory | 0.206 |
NR-Aromatase | 0.592 |
Antiviral | Yes |
Prediction | 0.852533 |