Chemoinformaics analysis of COROMANDALININE
Molecular Weight | 283.368 | nRot | 5 |
Heavy Atom Molecular Weight | 258.168 | nRig | 10 |
Exact Molecular Weight | 283.178 | nRing | 2 |
Solubility: LogS | -1.467 | nHRing | 2 |
Solubility: LogP | 1.654 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 46.0278 |
nHD | 2 | BPOL | 29.3942 |
QED | 0.574 |
Synth | 4.094 |
Natural Product Likeliness | 1.552 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.034 |
HIA | 0.021 |
CACO-2 | -4.59 |
MDCK | 0.000279368 |
BBB | 0.964 |
PPB | 0.377083 |
VDSS | 1.374 |
FU | 0.668395 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.796 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.13 |
CYP2d6-inh | 0.158 |
CYP2d6-sub | 0.676 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.338 |
CL | 6.265 |
T12 | 0.591 |
hERG | 0.007 |
Ames | 0.086 |
ROA | 0.582 |
SkinSen | 0.061 |
Carcinogencity | 0.959 |
EI | 0.015 |
Respiratory | 0.923 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.694546 |