Chemoinformaics analysis of TANSHINONIC-ACID
Molecular Weight | 324.332 | nRot | 1 |
Heavy Atom Molecular Weight | 308.204 | nRig | 23 |
Exact Molecular Weight | 324.1 | nRing | 4 |
Solubility: LogS | -4.255 | nHRing | 1 |
Solubility: LogP | 3.346 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 11 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 46.4087 |
nHD | 1 | BPOL | 20.3913 |
QED | 0.814 |
Synth | 3.597 |
Natural Product Likeliness | 1.983 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.125 |
Pgp-sub | 0.008 |
HIA | 0.011 |
CACO-2 | -4.824 |
MDCK | 0.000021 |
BBB | 0.01 |
PPB | 0.990149 |
VDSS | 1.131 |
FU | 0.0168492 |
CYP1A2-inh | 0.58 |
CYP1A2-sub | 0.462 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.469 |
CYP2c9-sub | 0.246 |
CYP2d6-inh | 0.086 |
CYP2d6-sub | 0.184 |
CYP3a4-inh | 0.209 |
CYP3a4-sub | 0.174 |
CL | 0.68 |
T12 | 0.114 |
hERG | 0.011 |
Ames | 0.48 |
ROA | 0.812 |
SkinSen | 0.227 |
Carcinogencity | 0.839 |
EI | 0.023 |
Respiratory | 0.235 |
NR-Aromatase | 0.749 |
Antiviral | Yes |
Prediction | 0.786397 |