Chemoinformaics analysis of HAINANGENIN
Molecular Weight | 448.644 | nRot | 0 |
Heavy Atom Molecular Weight | 404.292 | nRig | 30 |
Exact Molecular Weight | 448.319 | nRing | 6 |
Solubility: LogS | -4.752 | nHRing | 2 |
Solubility: LogP | 3.63 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 78.4389 |
nHD | 3 | BPOL | 47.6131 |
QED | 0.526 |
Synth | 5.647 |
Natural Product Likeliness | 3.222 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.026 |
HIA | 0.028 |
CACO-2 | -4.823 |
MDCK | 0.000101505 |
BBB | 0.479 |
PPB | 0.897992 |
VDSS | 1.641 |
FU | 0.0399423 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.487 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.841 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.642 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.28 |
CL | 21.922 |
T12 | 0.068 |
hERG | 0.624 |
Ames | 0.049 |
ROA | 0.73 |
SkinSen | 0.652 |
Carcinogencity | 0.029 |
EI | 0.008 |
Respiratory | 0.952 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.753681 |