Chemoinformaics analysis of BROUSSONIN C
Molecular Weight | 312.409 | nRot | 6 |
Heavy Atom Molecular Weight | 288.217 | nRig | 13 |
Exact Molecular Weight | 312.173 | nRing | 2 |
Solubility: LogS | -3.33 | nHRing | 0 |
Solubility: LogP | 4.961 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 51.809 |
nHD | 3 | BPOL | 24.077 |
QED | 0.689 |
Synth | 2.41 |
Natural Product Likeliness | 1.462 |
NR-PPAR-gamma | 0.807 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.458 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.882 |
MDCK | 0.0000229 |
BBB | 0.055 |
PPB | 0.994436 |
VDSS | 1.565 |
FU | 0.00921156 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.331 |
CYP2c19-inh | 0.959 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.793 |
CYP2c9-sub | 0.96 |
CYP2d6-inh | 0.967 |
CYP2d6-sub | 0.907 |
CYP3a4-inh | 0.568 |
CYP3a4-sub | 0.252 |
CL | 17.658 |
T12 | 0.858 |
hERG | 0.031 |
Ames | 0.147 |
ROA | 0.116 |
SkinSen | 0.955 |
Carcinogencity | 0.067 |
EI | 0.945 |
Respiratory | 0.129 |
NR-Aromatase | 0.89 |
Antiviral | No |
Prediction | 0.809536 |