Chemoinformaics analysis of (2S)-2-(METHYLIDENEAMINO)PENTANEDIOIC ACID
Molecular Weight | 159.141 | nRot | 5 |
Heavy Atom Molecular Weight | 150.069 | nRig | 12 |
Exact Molecular Weight | 159.053 | nRing | 0 |
Solubility: LogS | -3.333 | nHRing | 0 |
Solubility: LogP | 3.273 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 20.3291 |
nHD | 2 | BPOL | 11.9049 |
QED | 0.667 |
Synth | 2.45 |
Natural Product Likeliness | 1.471 |
NR-PPAR-gamma | 0.073 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.744 |
Pgp-sub | 0.011 |
HIA | 0.003 |
CACO-2 | -4.588 |
MDCK | 0.0000308 |
BBB | 0.169 |
PPB | 0.940088 |
VDSS | 1.066 |
FU | 0.036508 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.335 |
CYP2c19-inh | 0.856 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.545 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.237 |
CYP3a4-inh | 0.061 |
CYP3a4-sub | 0.133 |
CL | 8.316 |
T12 | 0.695 |
hERG | 0.033 |
Ames | 0.009 |
ROA | 0.09 |
SkinSen | 0.932 |
Carcinogencity | 0.127 |
EI | 0.987 |
Respiratory | 0.445 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.935592 |