Chemoinformaics analysis of Harmine
Molecular Weight | 212.252 | nRot | 1 |
Heavy Atom Molecular Weight | 200.156 | nRig | 15 |
Exact Molecular Weight | 212.095 | nRing | 3 |
Solubility: LogS | -2.777 | nHRing | 2 |
Solubility: LogP | 2.888 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 13 |
No. of Oxygen atom | 1 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 32.7135 |
nHD | 1 | BPOL | 15.4845 |
QED | 0.673 |
Synth | 2.13 |
Natural Product Likeliness | 0.286 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.089 |
HIA | 0.004 |
CACO-2 | -4.821 |
MDCK | 0.0000143 |
BBB | 0.889 |
PPB | 0.888876 |
VDSS | 1.116 |
FU | 0.0989055 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.964 |
CYP2c19-inh | 0.737 |
CYP2c19-sub | 0.699 |
CYP2c9-inh | 0.187 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.872 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.757 |
CYP3a4-sub | 0.495 |
CL | 5.173 |
T12 | 0.379 |
hERG | 0.089 |
Ames | 0.907 |
ROA | 0.961 |
SkinSen | 0.61 |
Carcinogencity | 0.775 |
EI | 0.958 |
Respiratory | 0.983 |
NR-Aromatase | 0.759 |
Antiviral | Yes |
Prediction | 0.697614 |