Chemoinformaics analysis of Abyssinone V
Molecular Weight | 408.494 | nRot | 5 |
Heavy Atom Molecular Weight | 380.27 | nRig | 20 |
Exact Molecular Weight | 408.194 | nRing | 3 |
Solubility: LogS | -3.746 | nHRing | 1 |
Solubility: LogP | 6.16 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | 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 | 64.4302 |
nHD | 3 | BPOL | 30.6938 |
QED | 0.567 |
Synth | 3.532 |
Natural Product Likeliness | 1.9 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.495 |
Pgp-sub | 0.048 |
HIA | 0.007 |
CACO-2 | -4.82 |
MDCK | 0.0000137 |
BBB | 0.011 |
PPB | 0.957315 |
VDSS | 1.658 |
FU | 0.0395265 |
CYP1A2-inh | 0.64 |
CYP1A2-sub | 0.32 |
CYP2c19-inh | 0.96 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.915 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.933 |
CYP2d6-sub | 0.422 |
CYP3a4-inh | 0.623 |
CYP3a4-sub | 0.147 |
CL | 20.398 |
T12 | 0.359 |
hERG | 0.035 |
Ames | 0.043 |
ROA | 0.631 |
SkinSen | 0.94 |
Carcinogencity | 0.101 |
EI | 0.82 |
Respiratory | 0.844 |
NR-Aromatase | 0.393 |
Antiviral | Yes |
Prediction | 0.549228 |