Chemoinformaics analysis of (10E)-beta-Santalic acid
Molecular Weight | 234.339 | nRot | 4 |
Heavy Atom Molecular Weight | 212.163 | nRig | 11 |
Exact Molecular Weight | 234.162 | nRing | 2 |
Solubility: LogS | -3.968 | nHRing | 0 |
Solubility: LogP | 3.282 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.3234 |
nHD | 1 | BPOL | 22.9386 |
QED | 0.754 |
Synth | 5.255 |
Natural Product Likeliness | 2.839 |
NR-PPAR-gamma | 0.931 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.699 |
MDCK | 0.0000222 |
BBB | 0.92 |
PPB | 0.891795 |
VDSS | 0.591 |
FU | 0.126544 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.656 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.76 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.915 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.342 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.111 |
CL | 3.211 |
T12 | 0.273 |
hERG | 0.004 |
Ames | 0.003 |
ROA | 0.072 |
SkinSen | 0.085 |
Carcinogencity | 0.112 |
EI | 0.586 |
Respiratory | 0.363 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.867297 |