Chemoinformaics analysis of NNN’N0-Tetra-methylholarrhimine
Molecular Weight | 102.181 | nRot | 2 |
Heavy Atom Molecular Weight | 88.069 | nRig | 0 |
Exact Molecular Weight | 102.116 | nRing | 0 |
Solubility: LogS | 1.063 | nHRing | 0 |
Solubility: LogP | 0.026 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 19.8851 |
nHD | 0 | BPOL | 17.4649 |
QED | 0.455 |
Synth | 2.861 |
Natural Product Likeliness | -0.374 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.011 |
HIA | 0.005 |
CACO-2 | -5.315 |
MDCK | 0.000011 |
BBB | 0.934 |
PPB | 0.125311 |
VDSS | 1.85 |
FU | 0.902673 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.531 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.145 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0.153 |
CL | 7.165 |
T12 | 0.442 |
hERG | 0.026 |
Ames | 0.017 |
ROA | 0.902 |
SkinSen | 0.914 |
Carcinogencity | 0.104 |
EI | 0.846 |
Respiratory | 0.977 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.964759 |