Chemoinformaics analysis of hautriwaic-acid
Molecular Weight | 271.316 | nRot | 3 |
Heavy Atom Molecular Weight | 254.18 | nRig | 82 |
Exact Molecular Weight | 271.121 | nRing | 3 |
Solubility: LogS | -2.769 | nHRing | 2 |
Solubility: LogP | 0.936 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 41.5615 |
nHD | 0 | BPOL | 23.1045 |
QED | 0.007 |
Synth | 6.338 |
Natural Product Likeliness | 0.575 |
NR-PPAR-gamma | 0.997 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -7.03 |
MDCK | 0.000264539 |
BBB | 0.112 |
PPB | 1.04898 |
VDSS | 0.246 |
FU | 0.0799255 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.028 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.926 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0 |
CL | -0.346 |
T12 | 0.231 |
hERG | 0.004 |
Ames | 0.081 |
ROA | 0.044 |
SkinSen | 0.011 |
Carcinogencity | 0.252 |
EI | 0.001 |
Respiratory | 0 |
NR-Aromatase | 0.321 |
Antiviral | Yes |
Prediction | 0.668386 |