Alternatived Products of [ 58052-80-5 ]
Product Details of [ 58052-80-5 ]
CAS No. : 58052-80-5
MDL No. : MFCD00149559
Formula :
C6 H21 N3 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : VNJBGAOFYNEMRG-UHFFFAOYSA-N
M.W :
183.25
Pubchem ID : 2723814
Synonyms :
Calculated chemistry of [ 58052-80-5 ]
Physicochemical Properties
Num. heavy atoms :
12
Num. arom. heavy atoms :
0
Fraction Csp3 :
1.0
Num. rotatable bonds :
0
Num. H-bond acceptors :
6.0
Num. H-bond donors :
6.0
Molar Refractivity :
58.14
TPSA :
63.78 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-8.21 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.27
Log Po/w (XLOGP3) :
-1.12
Log Po/w (WLOGP) :
-1.53
Log Po/w (MLOGP) :
-2.35
Log Po/w (SILICOS-IT) :
-0.17
Consensus Log Po/w :
-0.78
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-0.27
Solubility :
98.3 mg/ml ; 0.536 mol/l
Class :
Very soluble
Log S (Ali) :
0.27
Solubility :
343.0 mg/ml ; 1.87 mol/l
Class :
Highly soluble
Log S (SILICOS-IT) :
-1.3
Solubility :
9.25 mg/ml ; 0.0505 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.38