Chemoinformaics analysis of Birch
Molecular Weight | 210.321 | nRot | 6 |
Heavy Atom Molecular Weight | 188.145 | nRig | 6 |
Exact Molecular Weight | 210.173 | nRing | 1 |
Solubility: LogS | -0.393 | nHRing | 0 |
Solubility: LogP | 0.598 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 37.7114 |
nHD | 1 | BPOL | 26.0866 |
QED | 0.529 |
Synth | 3.11 |
Natural Product Likeliness | 0.177 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.018 |
HIA | 0.004 |
CACO-2 | -4.862 |
MDCK | 0.00000479 |
BBB | 0.891 |
PPB | 0.240674 |
VDSS | 1.834 |
FU | 0.696375 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.136 |
CYP2d6-inh | 0.058 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.2 |
CL | 8.987 |
T12 | 0.711 |
hERG | 0.026 |
Ames | 0.005 |
ROA | 0.161 |
SkinSen | 0.954 |
Carcinogencity | 0.1 |
EI | 0.164 |
Respiratory | 0.978 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.652338 |