Chemoinformaics analysis of eucalyptal B
Molecular Weight | 486.605 | nRot | 5 |
Heavy Atom Molecular Weight | 448.301 | nRig | 24 |
Exact Molecular Weight | 486.262 | nRing | 4 |
Solubility: LogS | -3.814 | nHRing | 1 |
Solubility: LogP | 5.092 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | 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 | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 77.7121 |
nHD | 4 | BPOL | 41.5939 |
QED | 0.357 |
Synth | 5.261 |
Natural Product Likeliness | 2.433 |
NR-PPAR-gamma | 0.826 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.088 |
CACO-2 | -4.726 |
MDCK | 0.0000147 |
BBB | 0.936 |
PPB | 0.963067 |
VDSS | 1.449 |
FU | 0.0161215 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.229 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.525 |
CYP2c9-inh | 0.261 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.132 |
CYP3a4-sub | 0.24 |
CL | 2.046 |
T12 | 0.054 |
hERG | 0.002 |
Ames | 0.048 |
ROA | 0.773 |
SkinSen | 0.089 |
Carcinogencity | 0.065 |
EI | 0.393 |
Respiratory | 0.805 |
NR-Aromatase | 0.834 |
Antiviral | Yes |
Prediction | 0.821971 |