Chemoinformaics analysis of eucalyptal A
Molecular Weight | 468.59 | nRot | 5 |
Heavy Atom Molecular Weight | 432.302 | nRig | 25 |
Exact Molecular Weight | 468.251 | nRing | 4 |
Solubility: LogS | -3.953 | nHRing | 1 |
Solubility: LogP | 6.025 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 75.5765 |
nHD | 3 | BPOL | 39.5875 |
QED | 0.4 |
Synth | 5.195 |
Natural Product Likeliness | 2.422 |
NR-PPAR-gamma | 0.846 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.06 |
CACO-2 | -4.719 |
MDCK | 0.0000147 |
BBB | 0.686 |
PPB | 0.973604 |
VDSS | 1.86 |
FU | 0.0119675 |
CYP1A2-inh | 0.086 |
CYP1A2-sub | 0.57 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.64 |
CYP2c9-inh | 0.398 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.314 |
CYP3a4-inh | 0.253 |
CYP3a4-sub | 0.302 |
CL | 3.246 |
T12 | 0.024 |
hERG | 0.003 |
Ames | 0.026 |
ROA | 0.89 |
SkinSen | 0.103 |
Carcinogencity | 0.135 |
EI | 0.7 |
Respiratory | 0.921 |
NR-Aromatase | 0.835 |
Antiviral | Yes |
Prediction | 0.842881 |