Chemoinformaics analysis of arenaran B
Molecular Weight | 238.371 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 15 |
Exact Molecular Weight | 238.193 | nRing | 3 |
Solubility: LogS | -3.267 | nHRing | 2 |
Solubility: LogP | 4.563 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 43.9906 |
nHD | 0 | BPOL | 29.5554 |
QED | 0.602 |
Synth | 4.218 |
Natural Product Likeliness | 3.196 |
NR-PPAR-gamma | 0.212 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.985 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.565 |
MDCK | 0.0000198 |
BBB | 0.129 |
PPB | 0.861817 |
VDSS | 1.747 |
FU | 0.194062 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.755 |
CYP2c19-inh | 0.068 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.153 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.536 |
CYP3a4-inh | 0.25 |
CYP3a4-sub | 0.415 |
CL | 14.585 |
T12 | 0.134 |
hERG | 0.075 |
Ames | 0.036 |
ROA | 0.266 |
SkinSen | 0.774 |
Carcinogencity | 0.7 |
EI | 0.897 |
Respiratory | 0.971 |
NR-Aromatase | 0.101 |
Antiviral | Yes |
Prediction | 0.860727 |