Chemoinformaics analysis of HEXANDRASIDE-A
Molecular Weight | 838.809 | nRot | 12 |
Heavy Atom Molecular Weight | 788.409 | nRig | 37 |
Exact Molecular Weight | 838.29 | nRing | 6 |
Solubility: LogS | -3.715 | nHRing | 4 |
Solubility: LogP | -0.105 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 109 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 2 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 39 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 20 | No. of Arom Bond | 17 |
nHA | 20 | APOL | 114.51 |
nHD | 11 | BPOL | 64.9164 |
QED | 0.087 |
Synth | 5.56 |
Natural Product Likeliness | 1.767 |
NR-PPAR-gamma | 0.834 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.999 |
HIA | 0.98 |
CACO-2 | -6.274 |
MDCK | 0.000239942 |
BBB | 0.332 |
PPB | 0.60889 |
VDSS | 0.586 |
FU | 0.269419 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.017 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.084 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.239 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.003 |
CL | 1.419 |
T12 | 0.07 |
hERG | 0.009 |
Ames | 0.591 |
ROA | 0.059 |
SkinSen | 0.006 |
Carcinogencity | 0.116 |
EI | 0.002 |
Respiratory | 0.006 |
NR-Aromatase | 0.95 |
Antiviral | Yes |
Prediction | 0.808439 |