Chemoinformaics analysis of SHIKONIN ACETATE
Molecular Weight | 348.351 | nRot | 4 |
Heavy Atom Molecular Weight | 328.191 | nRig | 15 |
Exact Molecular Weight | 348.121 | nRing | 2 |
Solubility: LogS | -3.924 | nHRing | 0 |
Solubility: LogP | 2.9 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 49.0099 |
nHD | 3 | BPOL | 24.4041 |
QED | 0.431 |
Synth | 4.03 |
Natural Product Likeliness | 1.597 |
NR-PPAR-gamma | 0.948 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.035 |
Pgp-sub | 0.467 |
HIA | 0.935 |
CACO-2 | -4.975 |
MDCK | 0.00000808 |
BBB | 0.153 |
PPB | 0.841109 |
VDSS | 1.134 |
FU | 0.171504 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.774 |
CYP2d6-inh | 0.188 |
CYP2d6-sub | 0.169 |
CYP3a4-inh | 0.432 |
CYP3a4-sub | 0.2 |
CL | 9.927 |
T12 | 0.305 |
hERG | 0.011 |
Ames | 0.337 |
ROA | 0.221 |
SkinSen | 0.2 |
Carcinogencity | 0.274 |
EI | 0.039 |
Respiratory | 0.319 |
NR-Aromatase | 0.045 |
Antiviral | Yes |
Prediction | 0.728239 |