Chemoinformaics analysis of BYAKANGELICIN
Molecular Weight | 334.324 | nRot | 5 |
Heavy Atom Molecular Weight | 316.18 | nRig | 16 |
Exact Molecular Weight | 334.105 | nRing | 3 |
Solubility: LogS | -3.177 | nHRing | 2 |
Solubility: LogP | 1.706 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 7 | No. of Arom Bond | 15 |
nHA | 7 | APOL | 46.0063 |
nHD | 2 | BPOL | 25.8697 |
QED | 0.688 |
Synth | 3.365 |
Natural Product Likeliness | 1.69 |
NR-PPAR-gamma | 0.307 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.019 |
HIA | 0.083 |
CACO-2 | -4.973 |
MDCK | 0.0000312 |
BBB | 0.079 |
PPB | 0.744135 |
VDSS | 1.081 |
FU | 0.181356 |
CYP1A2-inh | 0.896 |
CYP1A2-sub | 0.758 |
CYP2c19-inh | 0.098 |
CYP2c19-sub | 0.295 |
CYP2c9-inh | 0.439 |
CYP2c9-sub | 0.385 |
CYP2d6-inh | 0.64 |
CYP2d6-sub | 0.35 |
CYP3a4-inh | 0.412 |
CYP3a4-sub | 0.303 |
CL | 10.98 |
T12 | 0.595 |
hERG | 0.025 |
Ames | 0.158 |
ROA | 0.472 |
SkinSen | 0.105 |
Carcinogencity | 0.827 |
EI | 0.024 |
Respiratory | 0.035 |
NR-Aromatase | 0.736 |
Antiviral | Yes |
Prediction | 0.766439 |