Chemoinformaics analysis of ISOBHARANGIN
Molecular Weight | 328.408 | nRot | 1 |
Heavy Atom Molecular Weight | 304.216 | nRig | 18 |
Exact Molecular Weight | 328.167 | nRing | 3 |
Solubility: LogS | -3.691 | nHRing | 0 |
Solubility: LogP | 3.675 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 52.611 |
nHD | 2 | BPOL | 25.813 |
QED | 0.546 |
Synth | 4.411 |
Natural Product Likeliness | 1.863 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.269 |
Pgp-sub | 0.015 |
HIA | 0.005 |
CACO-2 | -4.806 |
MDCK | 0.0000165 |
BBB | 0.072 |
PPB | 0.91916 |
VDSS | 1.07 |
FU | 0.0735436 |
CYP1A2-inh | 0.127 |
CYP1A2-sub | 0.736 |
CYP2c19-inh | 0.142 |
CYP2c19-sub | 0.742 |
CYP2c9-inh | 0.447 |
CYP2c9-sub | 0.717 |
CYP2d6-inh | 0.105 |
CYP2d6-sub | 0.26 |
CYP3a4-inh | 0.167 |
CYP3a4-sub | 0.282 |
CL | 3.719 |
T12 | 0.71 |
hERG | 0.002 |
Ames | 0.073 |
ROA | 0.178 |
SkinSen | 0.22 |
Carcinogencity | 0.272 |
EI | 0.712 |
Respiratory | 0.895 |
NR-Aromatase | 0.885 |
Antiviral | No |
Prediction | 0.630897 |