Chemoinformaics analysis of THIAMIN
Molecular Weight | 265.362 | nRot | 4 |
Heavy Atom Molecular Weight | 248.226 | nRig | 12 |
Exact Molecular Weight | 265.112 | nRing | 2 |
Solubility: LogS | -1.172 | nHRing | 2 |
Solubility: LogP | -1.681 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 11 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 39.4775 |
nHD | 2 | BPOL | 22.9345 |
QED | 0.702 |
Synth | 3.797 |
Natural Product Likeliness | -0.051 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.999 |
HIA | 0.409 |
CACO-2 | -5.172 |
MDCK | 0.0000182 |
BBB | 0.831 |
PPB | 0.274028 |
VDSS | 1.082 |
FU | 0.65998 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.218 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.043 |
CYP2d6-inh | 0.184 |
CYP2d6-sub | 0.401 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.168 |
CL | 6.681 |
T12 | 0.904 |
hERG | 0.039 |
Ames | 0.008 |
ROA | 0.064 |
SkinSen | 0.25 |
Carcinogencity | 0.772 |
EI | 0.039 |
Respiratory | 0.684 |
NR-Aromatase | 0.724 |
Antiviral | Yes |
Prediction | 0.614666 |