Chemoinformaics analysis of beta-Hydroxyisovalerylshikonin
Molecular Weight | 388.416 | nRot | 6 |
Heavy Atom Molecular Weight | 364.224 | nRig | 1 |
Exact Molecular Weight | 388.152 | nRing | 2 |
Solubility: LogS | -6.522 | nHRing | 0 |
Solubility: LogP | 6.738 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | 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 | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 56.687 |
nHD | 3 | BPOL | 28.417 |
QED | 0.326 |
Synth | 1.82 |
Natural Product Likeliness | 0.782 |
NR-PPAR-gamma | 0.074 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.02 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.602 |
MDCK | 0.0000141 |
BBB | 0.884 |
PPB | 0.98519 |
VDSS | 1.819 |
FU | 0.0196387 |
CYP1A2-inh | 0.836 |
CYP1A2-sub | 0.23 |
CYP2c19-inh | 0.58 |
CYP2c19-sub | 0.175 |
CYP2c9-inh | 0.292 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.18 |
CYP2d6-sub | 0.462 |
CYP3a4-inh | 0.546 |
CYP3a4-sub | 0.093 |
CL | 4.705 |
T12 | 0.145 |
hERG | 0.067 |
Ames | 0.012 |
ROA | 0.034 |
SkinSen | 0.955 |
Carcinogencity | 0.086 |
EI | 0.979 |
Respiratory | 0.369 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.650963 |