Chemoinformaics analysis of Texalin
Molecular Weight | 266.256 | nRot | 2 |
Heavy Atom Molecular Weight | 256.176 | nRig | 21 |
Exact Molecular Weight | 266.069 | nRing | 4 |
Solubility: LogS | -3.783 | nHRing | 3 |
Solubility: LogP | 3.041 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 17 |
No. of Oxygen atom | 3 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 36.3239 |
nHD | 0 | BPOL | 17.5201 |
QED | 0.713 |
Synth | 2.224 |
Natural Product Likeliness | -0.831 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.495 |
MDCK | 0.0000221 |
BBB | 0.436 |
PPB | 0.952087 |
VDSS | 3.046 |
FU | 0.0543028 |
CYP1A2-inh | 0.993 |
CYP1A2-sub | 0.143 |
CYP2c19-inh | 0.957 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.535 |
CYP2c9-sub | 0.868 |
CYP2d6-inh | 0.985 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.966 |
CYP3a4-sub | 0.171 |
CL | 12.661 |
T12 | 0.282 |
hERG | 0.065 |
Ames | 0.014 |
ROA | 0.194 |
SkinSen | 0.167 |
Carcinogencity | 0.921 |
EI | 0.063 |
Respiratory | 0.385 |
NR-Aromatase | 0.924 |
Antiviral | Yes |
Prediction | 0.779632 |