Chemoinformaics analysis of BETA-KOSIN
Molecular Weight | 460.523 | nRot | 8 |
Heavy Atom Molecular Weight | 428.267 | nRig | 14 |
Exact Molecular Weight | 460.21 | nRing | 2 |
Solubility: LogS | -4.103 | nHRing | 0 |
Solubility: LogP | 4.665 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 69.5034 |
nHD | 4 | BPOL | 37.3106 |
QED | 0.426 |
Synth | 3.217 |
Natural Product Likeliness | 1.342 |
NR-PPAR-gamma | 0.149 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.525 |
Pgp-sub | 0.099 |
HIA | 0.344 |
CACO-2 | -5.225 |
MDCK | 0.0000144 |
BBB | 0.003 |
PPB | 0.987222 |
VDSS | 0.322 |
FU | 0.0177607 |
CYP1A2-inh | 0.094 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.817 |
CYP2c9-inh | 0.651 |
CYP2c9-sub | 0.749 |
CYP2d6-inh | 0.057 |
CYP2d6-sub | 0.206 |
CYP3a4-inh | 0.203 |
CYP3a4-sub | 0.717 |
CL | 3.36 |
T12 | 0.104 |
hERG | 0.01 |
Ames | 0.049 |
ROA | 0.08 |
SkinSen | 0.945 |
Carcinogencity | 0.027 |
EI | 0.868 |
Respiratory | 0.117 |
NR-Aromatase | 0.909 |
Antiviral | Yes |
Prediction | 0.781433 |