Chemoinformaics analysis of (-)-Valeranone
Molecular Weight | 222.372 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 222.198 | nRing | 2 |
Solubility: LogS | -4.327 | nHRing | 0 |
Solubility: LogP | 3.998 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 0 | BPOL | 26.9514 |
QED | 0.649 |
Synth | 3.933 |
Natural Product Likeliness | 2.162 |
NR-PPAR-gamma | 0.052 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.03 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.593 |
MDCK | 0.0000145 |
BBB | 0.816 |
PPB | 0.945745 |
VDSS | 1.239 |
FU | 0.037962 |
CYP1A2-inh | 0.102 |
CYP1A2-sub | 0.831 |
CYP2c19-inh | 0.314 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.308 |
CYP2c9-sub | 0.545 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.32 |
CYP3a4-inh | 0.686 |
CYP3a4-sub | 0.815 |
CL | 15.15 |
T12 | 0.577 |
hERG | 0.012 |
Ames | 0.029 |
ROA | 0.043 |
SkinSen | 0.087 |
Carcinogencity | 0.081 |
EI | 0.929 |
Respiratory | 0.831 |
NR-Aromatase | 0.051 |
Antiviral | Yes |
Prediction | 0.905942 |