Chemoinformaics analysis of Hetidine
Molecular Weight | 357.45 | nRot | 0 |
Heavy Atom Molecular Weight | 330.234 | nRig | 26 |
Exact Molecular Weight | 357.194 | nRing | 7 |
Solubility: LogS | -3.755 | nHRing | 1 |
Solubility: LogP | 0.838 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 6 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 6 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 57.3814 |
nHD | 2 | BPOL | 30.5326 |
QED | 0.674 |
Synth | 7.501 |
Natural Product Likeliness | 2.715 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.997 |
HIA | 0.011 |
CACO-2 | -5.286 |
MDCK | 0.00000675 |
BBB | 0.192 |
PPB | 0.38897 |
VDSS | 1.061 |
FU | 0.546391 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.147 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.891 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.066 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.533 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.495 |
CL | 3.313 |
T12 | 0.804 |
hERG | 0.069 |
Ames | 0.025 |
ROA | 0.917 |
SkinSen | 0.139 |
Carcinogencity | 0.029 |
EI | 0.009 |
Respiratory | 0.952 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.578548 |