Chemoinformaics analysis of Fragransol B
Molecular Weight | 330.38 | nRot | 5 |
Heavy Atom Molecular Weight | 308.204 | nRig | 16 |
Exact Molecular Weight | 330.147 | nRing | 3 |
Solubility: LogS | -3.791 | nHRing | 1 |
Solubility: LogP | 2.524 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 19 | 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 | 50.4094 |
nHD | 2 | BPOL | 27.2786 |
QED | 0.881 |
Synth | 3.181 |
Natural Product Likeliness | 1.739 |
NR-PPAR-gamma | 0.594 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.484 |
Pgp-sub | 0.008 |
HIA | 0.005 |
CACO-2 | -4.765 |
MDCK | 0.0000156 |
BBB | 0.195 |
PPB | 0.951075 |
VDSS | 1.059 |
FU | 0.0445918 |
CYP1A2-inh | 0.217 |
CYP1A2-sub | 0.93 |
CYP2c19-inh | 0.544 |
CYP2c19-sub | 0.842 |
CYP2c9-inh | 0.759 |
CYP2c9-sub | 0.811 |
CYP2d6-inh | 0.349 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.785 |
CYP3a4-sub | 0.889 |
CL | 9.172 |
T12 | 0.528 |
hERG | 0.042 |
Ames | 0.131 |
ROA | 0.138 |
SkinSen | 0.651 |
Carcinogencity | 0.115 |
EI | 0.091 |
Respiratory | 0.139 |
NR-Aromatase | 0.87 |
Antiviral | Yes |
Prediction | 0.593042 |