Chemoinformaics analysis of SABINIC-ACID
Molecular Weight | 216.321 | nRot | 11 |
Heavy Atom Molecular Weight | 192.129 | nRig | 1 |
Exact Molecular Weight | 216.173 | nRing | 0 |
Solubility: LogS | -2.755 | nHRing | 0 |
Solubility: LogP | 2.943 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 38.449 |
nHD | 2 | BPOL | 24.945 |
QED | 0.522 |
Synth | 1.747 |
Natural Product Likeliness | 0.652 |
NR-PPAR-gamma | 0.911 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.076 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -5.229 |
MDCK | 0.000042 |
BBB | 0.946 |
PPB | 0.904107 |
VDSS | 0.364 |
FU | 0.0726043 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.087 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.025 |
CL | 4.305 |
T12 | 0.822 |
hERG | 0.02 |
Ames | 0.005 |
ROA | 0.024 |
SkinSen | 0.711 |
Carcinogencity | 0.131 |
EI | 0.985 |
Respiratory | 0.129 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.739551 |