Chemoinformaics analysis of THALIPORPHINE
Molecular Weight | 341.407 | nRot | 3 |
Heavy Atom Molecular Weight | 318.223 | nRig | 20 |
Exact Molecular Weight | 341.163 | nRing | 4 |
Solubility: LogS | -2.372 | nHRing | 1 |
Solubility: LogP | 2.666 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 53.0442 |
nHD | 1 | BPOL | 29.9918 |
QED | 0.929 |
Synth | 2.986 |
Natural Product Likeliness | 1.369 |
NR-PPAR-gamma | 0.041 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.154 |
Pgp-sub | 0.553 |
HIA | 0.005 |
CACO-2 | -4.709 |
MDCK | 0.0000155 |
BBB | 0.983 |
PPB | 0.86686 |
VDSS | 1.707 |
FU | 0.117369 |
CYP1A2-inh | 0.214 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.654 |
CYP2d6-inh | 0.157 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.921 |
CL | 10.213 |
T12 | 0.666 |
hERG | 0.446 |
Ames | 0.24 |
ROA | 0.308 |
SkinSen | 0.34 |
Carcinogencity | 0.03 |
EI | 0.009 |
Respiratory | 0.908 |
NR-Aromatase | 0.488 |
Antiviral | Yes |
Prediction | 0.675335 |