Chemoinformaics analysis of Tanshinone I
Molecular Weight | 276.291 | nRot | 0 |
Heavy Atom Molecular Weight | 264.195 | nRig | 22 |
Exact Molecular Weight | 276.079 | nRing | 4 |
Solubility: LogS | -6.828 | nHRing | 1 |
Solubility: LogP | 4.234 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 15 |
No. of Oxygen atom | 3 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 40.4675 |
nHD | 0 | BPOL | 15.5105 |
QED | 0.581 |
Synth | 2.572 |
Natural Product Likeliness | 1.228 |
NR-PPAR-gamma | 0.338 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.047 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.8 |
MDCK | 0.0000233 |
BBB | 0.019 |
PPB | 0.998622 |
VDSS | 1.07 |
FU | 0.00874003 |
CYP1A2-inh | 0.961 |
CYP1A2-sub | 0.429 |
CYP2c19-inh | 0.823 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.542 |
CYP2c9-sub | 0.715 |
CYP2d6-inh | 0.707 |
CYP2d6-sub | 0.813 |
CYP3a4-inh | 0.803 |
CYP3a4-sub | 0.135 |
CL | 5.723 |
T12 | 0.027 |
hERG | 0.028 |
Ames | 0.875 |
ROA | 0.422 |
SkinSen | 0.227 |
Carcinogencity | 0.932 |
EI | 0.97 |
Respiratory | 0.552 |
NR-Aromatase | 0.873 |
Antiviral | Yes |
Prediction | 0.606095 |