Chemoinformaics analysis of L-Vasicinone
Molecular Weight | 202.213 | nRot | 0 |
Heavy Atom Molecular Weight | 192.133 | nRig | 16 |
Exact Molecular Weight | 202.074 | nRing | 3 |
Solubility: LogS | -1.644 | nHRing | 2 |
Solubility: LogP | 0.524 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 28.8419 |
nHD | 1 | BPOL | 13.7501 |
QED | 0.688 |
Synth | 2.687 |
Natural Product Likeliness | 0.133 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.036 |
HIA | 0.07 |
CACO-2 | -4.7 |
MDCK | 0.0000156 |
BBB | 0.953 |
PPB | 0.598197 |
VDSS | 1.135 |
FU | 0.406818 |
CYP1A2-inh | 0.549 |
CYP1A2-sub | 0.629 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.706 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.233 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.525 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.528 |
CL | 5.072 |
T12 | 0.345 |
hERG | 0.053 |
Ames | 0.085 |
ROA | 0.054 |
SkinSen | 0.317 |
Carcinogencity | 0.949 |
EI | 0.68 |
Respiratory | 0.729 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.710387 |