Chemoinformaics analysis of Fragransol A
Molecular Weight | 374.433 | nRot | 6 |
Heavy Atom Molecular Weight | 348.225 | nRig | 16 |
Exact Molecular Weight | 374.173 | nRing | 3 |
Solubility: LogS | -3.662 | nHRing | 1 |
Solubility: LogP | 2.567 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 57.2186 |
nHD | 2 | BPOL | 33.0274 |
QED | 0.803 |
Synth | 3.809 |
Natural Product Likeliness | 1.749 |
NR-PPAR-gamma | 0.38 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.691 |
Pgp-sub | 0.021 |
HIA | 0.009 |
CACO-2 | -4.742 |
MDCK | 0.0000173 |
BBB | 0.128 |
PPB | 0.949904 |
VDSS | 0.777 |
FU | 0.0368072 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.904 |
CYP2c9-inh | 0.359 |
CYP2c9-sub | 0.776 |
CYP2d6-inh | 0.101 |
CYP2d6-sub | 0.73 |
CYP3a4-inh | 0.518 |
CYP3a4-sub | 0.897 |
CL | 5.503 |
T12 | 0.262 |
hERG | 0.044 |
Ames | 0.115 |
ROA | 0.193 |
SkinSen | 0.098 |
Carcinogencity | 0.047 |
EI | 0.033 |
Respiratory | 0.109 |
NR-Aromatase | 0.897 |
Antiviral | Yes |
Prediction | 0.5244 |