Chemoinformaics analysis of Dehassiline
Molecular Weight | 329.396 | nRot | 4 |
Heavy Atom Molecular Weight | 306.212 | nRig | 17 |
Exact Molecular Weight | 329.163 | nRing | 3 |
Solubility: LogS | -1.964 | nHRing | 1 |
Solubility: LogP | 2.258 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | 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 | 19 | 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 | 51.3742 |
nHD | 2 | BPOL | 28.2558 |
QED | 0.903 |
Synth | 2.862 |
Natural Product Likeliness | 1.271 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.029 |
Pgp-sub | 0.986 |
HIA | 0.01 |
CACO-2 | -4.813 |
MDCK | 0.0000157 |
BBB | 0.926 |
PPB | 0.626862 |
VDSS | 1.928 |
FU | 0.219333 |
CYP1A2-inh | 0.455 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.174 |
CYP2c19-sub | 0.882 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.639 |
CYP2d6-sub | 0.943 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.86 |
CL | 15.565 |
T12 | 0.871 |
hERG | 0.242 |
Ames | 0.108 |
ROA | 0.663 |
SkinSen | 0.924 |
Carcinogencity | 0.115 |
EI | 0.018 |
Respiratory | 0.927 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.527833 |