Chemoinformaics analysis of Shikonin
Molecular Weight | 288.299 | nRot | 3 |
Heavy Atom Molecular Weight | 272.171 | nRig | 1 |
Exact Molecular Weight | 288.1 | nRing | 2 |
Solubility: LogS | -7.401 | nHRing | 0 |
Solubility: LogP | 13.486 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 41.3987 |
nHD | 3 | BPOL | 17.7873 |
QED | 0.097 |
Synth | 1.741 |
Natural Product Likeliness | 0.198 |
NR-PPAR-gamma | 0.881 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.31 |
MDCK | 0.00000223 |
BBB | 0.001 |
PPB | 1.01679 |
VDSS | 3.146 |
FU | 0.00370517 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.096 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.998 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.01 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.003 |
CL | 2.88 |
T12 | 0.046 |
hERG | 0.496 |
Ames | 0.005 |
ROA | 0.005 |
SkinSen | 0.977 |
Carcinogencity | 0.016 |
EI | 0.907 |
Respiratory | 0.549 |
NR-Aromatase | 0.081 |
Antiviral | Yes |
Prediction | 0.784654 |