Chemoinformaics analysis of INDICAMINE
Molecular Weight | 437.536 | nRot | 2 |
Heavy Atom Molecular Weight | 406.288 | nRig | 31 |
Exact Molecular Weight | 437.22 | nRing | 5 |
Solubility: LogS | -2.962 | nHRing | 3 |
Solubility: LogP | 3.616 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 69.2006 |
nHD | 1 | BPOL | 38.8854 |
QED | 0.692 |
Synth | 5.298 |
Natural Product Likeliness | 1.795 |
NR-PPAR-gamma | 0.056 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.211 |
Pgp-sub | 0.092 |
HIA | 0.004 |
CACO-2 | -4.664 |
MDCK | 0.0000351 |
BBB | 0.628 |
PPB | 0.950437 |
VDSS | 1.604 |
FU | 0.0366248 |
CYP1A2-inh | 0.115 |
CYP1A2-sub | 0.589 |
CYP2c19-inh | 0.1 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.887 |
CYP2d6-inh | 0.963 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.301 |
CYP3a4-sub | 0.907 |
CL | 9.829 |
T12 | 0.288 |
hERG | 0.755 |
Ames | 0.336 |
ROA | 0.084 |
SkinSen | 0.268 |
Carcinogencity | 0.079 |
EI | 0.008 |
Respiratory | 0.729 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.824134 |