Chemoinformaics analysis of Cryptotanshinone
Molecular Weight | 296.366 | nRot | 0 |
Heavy Atom Molecular Weight | 276.206 | nRig | 20 |
Exact Molecular Weight | 296.141 | nRing | 4 |
Solubility: LogS | -3.916 | nHRing | 1 |
Solubility: LogP | 5.945 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 47.4719 |
nHD | 0 | BPOL | 23.5361 |
QED | 0.579 |
Synth | 3.058 |
Natural Product Likeliness | 1.617 |
NR-PPAR-gamma | 0.975 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.129 |
Pgp-sub | 0.008 |
HIA | 0.035 |
CACO-2 | -4.877 |
MDCK | 0.0000167 |
BBB | 0.037 |
PPB | 0.985949 |
VDSS | 1.997 |
FU | 0.0367764 |
CYP1A2-inh | 0.92 |
CYP1A2-sub | 0.801 |
CYP2c19-inh | 0.637 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.615 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.43 |
CYP2d6-sub | 0.852 |
CYP3a4-inh | 0.141 |
CYP3a4-sub | 0.144 |
CL | 4.362 |
T12 | 0.19 |
hERG | 0.012 |
Ames | 0.173 |
ROA | 0.754 |
SkinSen | 0.914 |
Carcinogencity | 0.682 |
EI | 0.881 |
Respiratory | 0.792 |
NR-Aromatase | 0.889 |
Antiviral | Yes |
Prediction | 0.654773 |