Chemoinformaics analysis of Harmaline
Molecular Weight | 214.268 | nRot | 1 |
Heavy Atom Molecular Weight | 200.156 | nRig | 15 |
Exact Molecular Weight | 214.111 | nRing | 3 |
Solubility: LogS | -3.268 | nHRing | 2 |
Solubility: LogP | 2.954 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 34.0471 |
nHD | 1 | BPOL | 17.4909 |
QED | 0.778 |
Synth | 2.611 |
Natural Product Likeliness | 0.723 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.501 |
Pgp-sub | 0.966 |
HIA | 0.003 |
CACO-2 | -5.123 |
MDCK | 0.0000167 |
BBB | 0.976 |
PPB | 0.864126 |
VDSS | 1.473 |
FU | 0.126012 |
CYP1A2-inh | 0.953 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.106 |
CYP2c19-sub | 0.729 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.814 |
CYP2d6-sub | 0.93 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.482 |
CL | 8.992 |
T12 | 0.334 |
hERG | 0.209 |
Ames | 0.056 |
ROA | 0.94 |
SkinSen | 0.797 |
Carcinogencity | 0.133 |
EI | 0.849 |
Respiratory | 0.979 |
NR-Aromatase | 0.044 |
Antiviral | No |
Prediction | 0.660296 |