Alternatived Products of [ 781658-23-9 ]
Product Details of [ 781658-23-9 ]
CAS No. : 781658-23-9
MDL No. : MFCD06799350
Formula :
C6 H13 NO3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : OSCCDBFHNMXNME-DSDZBIDZSA-N
M.W :
147.17
Pubchem ID : 2773624
Synonyms :
4-Hydroxy-L-isoleucine
Chemical Name : (2S,3R)-2-Amino-4-hydroxy-3-methylpentanoic acid
Calculated chemistry of [ 781658-23-9 ]
Physicochemical Properties
Num. heavy atoms :
10
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.83
Num. rotatable bonds :
3
Num. H-bond acceptors :
4.0
Num. H-bond donors :
3.0
Molar Refractivity :
36.6
TPSA :
83.55 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-9.2 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.47
Log Po/w (XLOGP3) :
-2.82
Log Po/w (WLOGP) :
-0.58
Log Po/w (MLOGP) :
-2.67
Log Po/w (SILICOS-IT) :
-0.82
Consensus Log Po/w :
-1.29
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
1.22
Solubility :
2450.0 mg/ml ; 16.7 mol/l
Class :
Highly soluble
Log S (Ali) :
1.62
Solubility :
6140.0 mg/ml ; 41.7 mol/l
Class :
Highly soluble
Log S (SILICOS-IT) :
0.78
Solubility :
889.0 mg/ml ; 6.04 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.31
Safety of [ 781658-23-9 ]