Chemoinformaics analysis of TORMENTIC-ACID
Molecular Weight | 488.709 | nRot | 1 |
Heavy Atom Molecular Weight | 440.325 | nRig | 27 |
Exact Molecular Weight | 488.35 | nRing | 5 |
Solubility: LogS | -3.74 | nHRing | 0 |
Solubility: LogP | 4.486 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 86.1161 |
nHD | 4 | BPOL | 49.0219 |
QED | 0.382 |
Synth | 5.044 |
Natural Product Likeliness | 3.333 |
NR-PPAR-gamma | 0.717 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.107 |
CACO-2 | -5.389 |
MDCK | 0.0000215 |
BBB | 0.912 |
PPB | 0.959271 |
VDSS | 0.748 |
FU | 0.0480322 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.473 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.073 |
CYP2c9-sub | 0.618 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.174 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.177 |
CL | 2.529 |
T12 | 0.033 |
hERG | 0.001 |
Ames | 0.033 |
ROA | 0.19 |
SkinSen | 0.01 |
Carcinogencity | 0.026 |
EI | 0.05 |
Respiratory | 0.981 |
NR-Aromatase | 0.887 |
Antiviral | Yes |
Prediction | 0.58629 |