Chemoinformaics analysis of Acaciin
Molecular Weight | 592.55 | nRot | 7 |
Heavy Atom Molecular Weight | 560.294 | nRig | 30 |
Exact Molecular Weight | 592.179 | nRing | 5 |
Solubility: LogS | -3.89 | nHRing | 3 |
Solubility: LogP | 0.386 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 14 | No. of Arom Bond | 17 |
nHA | 14 | APOL | 79.3254 |
nHD | 7 | BPOL | 43.3866 |
QED | 0.179 |
Synth | 4.562 |
Natural Product Likeliness | 1.689 |
NR-PPAR-gamma | 0.91 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.99 |
HIA | 0.941 |
CACO-2 | -6.06 |
MDCK | 0.0000846 |
BBB | 0.226 |
PPB | 0.711456 |
VDSS | 0.632 |
FU | 0.162166 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.109 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.47 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.283 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.016 |
CL | 1.271 |
T12 | 0.144 |
hERG | 0.079 |
Ames | 0.71 |
ROA | 0.025 |
SkinSen | 0.021 |
Carcinogencity | 0.841 |
EI | 0.008 |
Respiratory | 0.035 |
NR-Aromatase | 0.926 |
Antiviral | Yes |
Prediction | 0.870231 |