Chemoinformaics analysis of Homoembelin
Molecular Weight | 266.337 | nRot | 8 |
Heavy Atom Molecular Weight | 244.161 | nRig | 7 |
Exact Molecular Weight | 266.152 | nRing | 1 |
Solubility: LogS | -2.971 | nHRing | 0 |
Solubility: LogP | 3.978 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 42.9274 |
nHD | 2 | BPOL | 23.8066 |
QED | 0.263 |
Synth | 2.673 |
Natural Product Likeliness | 1.661 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.008 |
CACO-2 | -4.86 |
MDCK | 0.0000252 |
BBB | 0.031 |
PPB | 0.981354 |
VDSS | 2.222 |
FU | 0.0178895 |
CYP1A2-inh | 0.701 |
CYP1A2-sub | 0.395 |
CYP2c19-inh | 0.133 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.394 |
CYP2c9-sub | 0.704 |
CYP2d6-inh | 0.744 |
CYP2d6-sub | 0.344 |
CYP3a4-inh | 0.106 |
CYP3a4-sub | 0.059 |
CL | 11.698 |
T12 | 0.904 |
hERG | 0.011 |
Ames | 0.587 |
ROA | 0.079 |
SkinSen | 0.968 |
Carcinogencity | 0.377 |
EI | 0.935 |
Respiratory | 0.157 |
NR-Aromatase | 0.834 |
Antiviral | Yes |
Prediction | 0.789538 |