Chemoinformaics analysis of (3),-N-Methylholarrhimine
Molecular Weight | 101.149 | nRot | 0 |
Heavy Atom Molecular Weight | 90.061 | nRig | 6 |
Exact Molecular Weight | 101.084 | nRing | 1 |
Solubility: LogS | 0.882 | nHRing | 1 |
Solubility: LogP | -0.102 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 1 |
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 | 11 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 5 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 17.5867 |
nHD | 1 | BPOL | 13.3413 |
QED | 0.463 |
Synth | 3.381 |
Natural Product Likeliness | 0.636 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.131 |
HIA | 0.005 |
CACO-2 | -4.503 |
MDCK | 0.0000147 |
BBB | 0.469 |
PPB | 0.114772 |
VDSS | 1.169 |
FU | 0.909841 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.114 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.793 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.714 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.234 |
CL | 7.512 |
T12 | 0.457 |
hERG | 0.023 |
Ames | 0.224 |
ROA | 0.518 |
SkinSen | 0.471 |
Carcinogencity | 0.845 |
EI | 0.891 |
Respiratory | 0.582 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.936229 |