Chemoinformaics analysis of 1, 6-anhydro
Molecular Weight | 356.396 | nRot | 3 |
Heavy Atom Molecular Weight | 336.236 | nRig | 21 |
Exact Molecular Weight | 356.093 | nRing | 4 |
Solubility: LogS | -3.735 | nHRing | 3 |
Solubility: LogP | 2.158 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 16 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 48.5699 |
nHD | 0 | BPOL | 35.4001 |
QED | 0.756 |
Synth | 4.631 |
Natural Product Likeliness | 0.601 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.042 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.886 |
MDCK | 0.0000374 |
BBB | 0.101 |
PPB | 0.776025 |
VDSS | 0.485 |
FU | 0.314691 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.134 |
CYP2c19-inh | 0.09 |
CYP2c19-sub | 0.874 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.077 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.435 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.528 |
CL | 0.772 |
T12 | 0.082 |
hERG | 0.015 |
Ames | 0.874 |
ROA | 0.077 |
SkinSen | 0.126 |
Carcinogencity | 0.858 |
EI | 0.074 |
Respiratory | 0.875 |
NR-Aromatase | 0.505 |
Antiviral | Yes |
Prediction | 0.706115 |