Chemoinformaics analysis of Nerolidol-3-O-[Alpha-L-Rhamnopyranosyl-(1,4)-Alpha-L-Rhamnopyranosyl-(1,2)-Beta-D-Glucopyranoside]
Molecular Weight | 676.797 | nRot | 14 |
Heavy Atom Molecular Weight | 620.349 | nRig | 21 |
Exact Molecular Weight | 676.367 | nRing | 3 |
Solubility: LogS | -2.471 | nHRing | 3 |
Solubility: LogP | 1.888 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 103 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 33 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 103.678 |
nHD | 8 | BPOL | 66.5956 |
QED | 0.113 |
Synth | 5.534 |
Natural Product Likeliness | 2.128 |
NR-PPAR-gamma | 0.02 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0.75 |
HIA | 0.99 |
CACO-2 | -5.653 |
MDCK | 0.000207148 |
BBB | 0.169 |
PPB | 0.676799 |
VDSS | 0.319 |
FU | 0.168533 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.409 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.103 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.022 |
CL | 1.054 |
T12 | 0.105 |
hERG | 0.006 |
Ames | 0.116 |
ROA | 0.067 |
SkinSen | 0.015 |
Carcinogencity | 0.05 |
EI | 0.004 |
Respiratory | 0.037 |
NR-Aromatase | 0.134 |
Antiviral | Yes |
Prediction | 0.756369 |