Chemoinformaics analysis of THALMINE
Molecular Weight | 608.735 | nRot | 3 |
Heavy Atom Molecular Weight | 568.415 | nRig | 42 |
Exact Molecular Weight | 608.289 | nRing | 8 |
Solubility: LogS | -4.28 | nHRing | 4 |
Solubility: LogP | 5.555 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 10 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 95.4737 |
nHD | 1 | BPOL | 52.2283 |
QED | 0.271 |
Synth | 6.052 |
Natural Product Likeliness | 1.736 |
NR-PPAR-gamma | 0.029 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.041 |
HIA | 0.006 |
CACO-2 | -5.634 |
MDCK | 0.0000229 |
BBB | 0.548 |
PPB | 0.89295 |
VDSS | 1.001 |
FU | 0.0971255 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.975 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.533 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.962 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.956 |
CL | 9.6 |
T12 | 0.316 |
hERG | 0.979 |
Ames | 0.085 |
ROA | 0.191 |
SkinSen | 0.882 |
Carcinogencity | 0.036 |
EI | 0.004 |
Respiratory | 0.399 |
NR-Aromatase | 0.621 |
Antiviral | Yes |
Prediction | 0.857131 |