Chemoinformaics analysis of THAPSIC-ACID
Molecular Weight | 286.412 | nRot | 15 |
Heavy Atom Molecular Weight | 256.172 | nRig | 2 |
Exact Molecular Weight | 286.214 | nRing | 0 |
Solubility: LogS | -3.295 | nHRing | 0 |
Solubility: LogP | 4.829 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 49.9318 |
nHD | 2 | BPOL | 31.8322 |
QED | 0.431 |
Synth | 1.501 |
Natural Product Likeliness | 0.281 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.022 |
CACO-2 | -5.51 |
MDCK | 0.000051 |
BBB | 0.007 |
PPB | 0.982335 |
VDSS | 0.374 |
FU | 0.00855632 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.992 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.065 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.006 |
CL | 1.409 |
T12 | 0.798 |
hERG | 0.011 |
Ames | 0.004 |
ROA | 0.011 |
SkinSen | 0.505 |
Carcinogencity | 0.169 |
EI | 0.973 |
Respiratory | 0.305 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.57311 |