Chemoinformaics analysis of Tigliane
Molecular Weight | 274.492 | nRot | 0 |
Heavy Atom Molecular Weight | 240.22 | nRig | 18 |
Exact Molecular Weight | 274.266 | nRing | 4 |
Solubility: LogS | -6.546 | nHRing | 0 |
Solubility: LogP | 7.235 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 56.071 |
nHD | 0 | BPOL | 34.109 |
QED | 0.537 |
Synth | 4.702 |
Natural Product Likeliness | 1.872 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.88 |
Pgp-sub | 0.005 |
HIA | 0.002 |
CACO-2 | -4.724 |
MDCK | 0.0000352 |
BBB | 0.103 |
PPB | 0.975155 |
VDSS | 2.653 |
FU | 0.0169429 |
CYP1A2-inh | 0.642 |
CYP1A2-sub | 0.191 |
CYP2c19-inh | 0.62 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.527 |
CYP2c9-sub | 0.261 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.707 |
CYP3a4-sub | 0.567 |
CL | 11.463 |
T12 | 0.372 |
hERG | 0.157 |
Ames | 0.001 |
ROA | 0.042 |
SkinSen | 0.924 |
Carcinogencity | 0.025 |
EI | 0.961 |
Respiratory | 0.069 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.63431 |