Chemoinformaics analysis of Serpentine
Molecular Weight | 349.41 | nRot | 1 |
Heavy Atom Molecular Weight | 328.242 | nRig | 26 |
Exact Molecular Weight | 349.155 | nRing | 5 |
Solubility: LogS | -5.423 | nHRing | 4 |
Solubility: LogP | 3.758 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 13 |
No. of Oxygen atom | 3 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 53.6787 |
nHD | 1 | BPOL | 27.6873 |
QED | 0.543 |
Synth | 4.341 |
Natural Product Likeliness | 1.721 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.611 |
HIA | 0.049 |
CACO-2 | -4.984 |
MDCK | 0.0000231 |
BBB | 0.948 |
PPB | 0.869881 |
VDSS | 1.467 |
FU | 0.129787 |
CYP1A2-inh | 0.751 |
CYP1A2-sub | 0.92 |
CYP2c19-inh | 0.162 |
CYP2c19-sub | 0.449 |
CYP2c9-inh | 0.103 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.973 |
CYP2d6-sub | 0.668 |
CYP3a4-inh | 0.503 |
CYP3a4-sub | 0.869 |
CL | 3.638 |
T12 | 0.566 |
hERG | 0.544 |
Ames | 0.942 |
ROA | 0.898 |
SkinSen | 0.409 |
Carcinogencity | 0.969 |
EI | 0.06 |
Respiratory | 0.973 |
NR-Aromatase | 0.211 |
Antiviral | Yes |
Prediction | 0.778133 |