Chemoinformaics analysis of Fragransol C
Molecular Weight | 356.418 | nRot | 6 |
Heavy Atom Molecular Weight | 332.226 | nRig | 17 |
Exact Molecular Weight | 356.162 | nRing | 3 |
Solubility: LogS | -4.392 | nHRing | 1 |
Solubility: LogP | 2.789 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | 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 | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 55.083 |
nHD | 1 | BPOL | 31.021 |
QED | 0.849 |
Synth | 3.238 |
Natural Product Likeliness | 1.644 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.927 |
HIA | 0.006 |
CACO-2 | -4.788 |
MDCK | 0.0000178 |
BBB | 0.575 |
PPB | 0.914503 |
VDSS | 0.627 |
FU | 0.0609669 |
CYP1A2-inh | 0.095 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.377 |
CYP2c19-sub | 0.892 |
CYP2c9-inh | 0.408 |
CYP2c9-sub | 0.821 |
CYP2d6-inh | 0.046 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.83 |
CYP3a4-sub | 0.917 |
CL | 6.351 |
T12 | 0.459 |
hERG | 0.102 |
Ames | 0.442 |
ROA | 0.182 |
SkinSen | 0.674 |
Carcinogencity | 0.291 |
EI | 0.021 |
Respiratory | 0.076 |
NR-Aromatase | 0.807 |
Antiviral | Yes |
Prediction | 0.533435 |