Chemoinformaics analysis of hexandraside-c
Molecular Weight | 956.897 | nRot | 13 |
Heavy Atom Molecular Weight | 900.449 | nRig | 43 |
Exact Molecular Weight | 956.316 | nRing | 7 |
Solubility: LogS | -3.216 | nHRing | 5 |
Solubility: LogP | -1.16 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 2 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 43 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 24 | No. of Arom Bond | 17 |
nHA | 24 | APOL | 128.398 |
nHD | 14 | BPOL | 72.6716 |
QED | 0.072 |
Synth | 6.071 |
Natural Product Likeliness | 1.636 |
NR-PPAR-gamma | 0.722 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.998 |
HIA | 0.998 |
CACO-2 | -6.266 |
MDCK | 0.000483354 |
BBB | 0.437 |
PPB | 0.559718 |
VDSS | 0.257 |
FU | 0.215228 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.004 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | 0.748 |
T12 | 0.129 |
hERG | 0.004 |
Ames | 0.19 |
ROA | 0.083 |
SkinSen | 0.002 |
Carcinogencity | 0.12 |
EI | 0.001 |
Respiratory | 0.002 |
NR-Aromatase | 0.953 |
Antiviral | Yes |
Prediction | 0.647286 |