Chemoinformaics analysis of Fragransol D
Molecular Weight | 370.401 | nRot | 5 |
Heavy Atom Molecular Weight | 348.225 | nRig | 21 |
Exact Molecular Weight | 370.142 | nRing | 4 |
Solubility: LogS | -4.386 | nHRing | 2 |
Solubility: LogP | 2.858 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
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 | 22 | 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 | 54.5514 |
nHD | 1 | BPOL | 30.7506 |
QED | 0.866 |
Synth | 3.534 |
Natural Product Likeliness | 1.82 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.402 |
HIA | 0.003 |
CACO-2 | -4.799 |
MDCK | 0.0000167 |
BBB | 0.349 |
PPB | 0.940997 |
VDSS | 0.939 |
FU | 0.0461568 |
CYP1A2-inh | 0.366 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.668 |
CYP2c19-sub | 0.826 |
CYP2c9-inh | 0.656 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.702 |
CYP2d6-sub | 0.773 |
CYP3a4-inh | 0.924 |
CYP3a4-sub | 0.9 |
CL | 9.058 |
T12 | 0.235 |
hERG | 0.051 |
Ames | 0.493 |
ROA | 0.056 |
SkinSen | 0.798 |
Carcinogencity | 0.893 |
EI | 0.043 |
Respiratory | 0.348 |
NR-Aromatase | 0.512 |
Antiviral | Yes |
Prediction | 0.627427 |