Chemoinformaics analysis of HOVENINE A
Molecular Weight | 486.657 | nRot | 8 |
Heavy Atom Molecular Weight | 444.321 | nRig | 21 |
Exact Molecular Weight | 486.321 | nRing | 3 |
Solubility: LogS | -4.252 | nHRing | 2 |
Solubility: LogP | 4.229 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 80.7033 |
nHD | 4 | BPOL | 48.7547 |
QED | 0.515 |
Synth | 5.655 |
Natural Product Likeliness | 1.59 |
NR-PPAR-gamma | 0.777 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.988 |
Pgp-sub | 0.247 |
HIA | 0.084 |
CACO-2 | -4.908 |
MDCK | 0.0000141 |
BBB | 0.239 |
PPB | 0.916496 |
VDSS | 0.848 |
FU | 0.0299536 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.672 |
CYP2c19-sub | 0.418 |
CYP2c9-inh | 0.86 |
CYP2c9-sub | 0.239 |
CYP2d6-inh | 0.351 |
CYP2d6-sub | 0.635 |
CYP3a4-inh | 0.947 |
CYP3a4-sub | 0.329 |
CL | 2.764 |
T12 | 0.111 |
hERG | 0.551 |
Ames | 0.034 |
ROA | 0.6 |
SkinSen | 0.042 |
Carcinogencity | 0.052 |
EI | 0.007 |
Respiratory | 0.516 |
NR-Aromatase | 0.304 |
Antiviral | Yes |
Prediction | 0.708996 |