Chemoinformaics analysis of VALERENIC-ACID
Molecular Weight | 234.339 | nRot | 2 |
Heavy Atom Molecular Weight | 212.163 | nRig | 12 |
Exact Molecular Weight | 234.162 | nRing | 2 |
Solubility: LogS | -3.273 | nHRing | 0 |
Solubility: LogP | 3.941 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.3234 |
nHD | 1 | BPOL | 22.9386 |
QED | 0.738 |
Synth | 4.089 |
Natural Product Likeliness | 1.963 |
NR-PPAR-gamma | 0.077 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.099 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.631 |
MDCK | 0.000016 |
BBB | 0.146 |
PPB | 0.979128 |
VDSS | 0.468 |
FU | 0.0195672 |
CYP1A2-inh | 0.1 |
CYP1A2-sub | 0.692 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.775 |
CYP2c9-inh | 0.107 |
CYP2c9-sub | 0.436 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.387 |
CL | 1.958 |
T12 | 0.451 |
hERG | 0.025 |
Ames | 0.006 |
ROA | 0.063 |
SkinSen | 0.89 |
Carcinogencity | 0.57 |
EI | 0.345 |
Respiratory | 0.827 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.924132 |