Chemoinformaics analysis of Pteleine
Molecular Weight | 229.235 | nRot | 2 |
Heavy Atom Molecular Weight | 218.147 | nRig | 15 |
Exact Molecular Weight | 229.074 | nRing | 3 |
Solubility: LogS | -4.04 | nHRing | 2 |
Solubility: LogP | 3.121 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 3 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 32.5507 |
nHD | 0 | BPOL | 17.3833 |
QED | 0.677 |
Synth | 2.337 |
Natural Product Likeliness | 0.575 |
NR-PPAR-gamma | 0.541 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.745 |
MDCK | 0.0000288 |
BBB | 0.427 |
PPB | 0.90059 |
VDSS | 0.493 |
FU | 0.0620701 |
CYP1A2-inh | 0.99 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.906 |
CYP2c19-sub | 0.51 |
CYP2c9-inh | 0.571 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.776 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.867 |
CYP3a4-sub | 0.349 |
CL | 9.397 |
T12 | 0.34 |
hERG | 0.136 |
Ames | 0.778 |
ROA | 0.496 |
SkinSen | 0.367 |
Carcinogencity | 0.734 |
EI | 0.138 |
Respiratory | 0.923 |
NR-Aromatase | 0.605 |
Antiviral | Yes |
Prediction | 0.688192 |