Chemoinformaics analysis of COIXINDEN B
Molecular Weight | 234.251 | nRot | 3 |
Heavy Atom Molecular Weight | 220.139 | nRig | 11 |
Exact Molecular Weight | 234.089 | nRing | 2 |
Solubility: LogS | -3.05 | nHRing | 0 |
Solubility: LogP | 1.489 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 34.2531 |
nHD | 1 | BPOL | 18.3849 |
QED | 0.86 |
Synth | 3.305 |
Natural Product Likeliness | 0.885 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.007 |
HIA | 0.008 |
CACO-2 | -4.511 |
MDCK | 0.0000217 |
BBB | 0.87 |
PPB | 0.801538 |
VDSS | 1.19 |
FU | 0.100664 |
CYP1A2-inh | 0.697 |
CYP1A2-sub | 0.893 |
CYP2c19-inh | 0.546 |
CYP2c19-sub | 0.908 |
CYP2c9-inh | 0.072 |
CYP2c9-sub | 0.354 |
CYP2d6-inh | 0.053 |
CYP2d6-sub | 0.688 |
CYP3a4-inh | 0.079 |
CYP3a4-sub | 0.914 |
CL | 7.25 |
T12 | 0.675 |
hERG | 0.03 |
Ames | 0.01 |
ROA | 0.058 |
SkinSen | 0.186 |
Carcinogencity | 0.365 |
EI | 0.393 |
Respiratory | 0.021 |
NR-Aromatase | 0.429 |
Antiviral | No |
Prediction | 0.652974 |