Chemoinformaics analysis of HARMALINIC-ACID
Molecular Weight | 332.44 | nRot | 5 |
Heavy Atom Molecular Weight | 304.216 | nRig | 17 |
Exact Molecular Weight | 332.199 | nRing | 3 |
Solubility: LogS | -4.07 | nHRing | 1 |
Solubility: LogP | 3.427 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 55.2782 |
nHD | 2 | BPOL | 30.6938 |
QED | 0.853 |
Synth | 4.355 |
Natural Product Likeliness | 2.781 |
NR-PPAR-gamma | 0.195 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.001 |
HIA | 0.027 |
CACO-2 | -5.029 |
MDCK | 0.0000164 |
BBB | 0.199 |
PPB | 0.979146 |
VDSS | 1.133 |
FU | 0.0210607 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.294 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.348 |
CYP2c9-inh | 0.342 |
CYP2c9-sub | 0.129 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.511 |
CYP3a4-inh | 0.091 |
CYP3a4-sub | 0.19 |
CL | 10.705 |
T12 | 0.717 |
hERG | 0.042 |
Ames | 0.007 |
ROA | 0.896 |
SkinSen | 0.054 |
Carcinogencity | 0.842 |
EI | 0.044 |
Respiratory | 0.974 |
NR-Aromatase | 0.107 |
Antiviral | No |
Prediction | 0.586708 |