Alternatived Products of [ 531-55-5 ]
Product Details of [ 531-55-5 ]
CAS No. : 531-55-5
MDL No. : MFCD00011935
Formula :
C15 H16 ClN3 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : DNDJEIWCTMMZBX-UHFFFAOYSA-N
M.W :
305.83
Pubchem ID : 68275
Synonyms :
Azure B chloride
Calculated chemistry of [ 531-55-5 ]
Physicochemical Properties
Num. heavy atoms :
20
Num. arom. heavy atoms :
14
Fraction Csp3 :
0.2
Num. rotatable bonds :
2
Num. H-bond acceptors :
1.0
Num. H-bond donors :
1.0
Molar Refractivity :
90.9
TPSA :
56.4 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.72 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
3.45
Log Po/w (WLOGP) :
0.65
Log Po/w (MLOGP) :
3.1
Log Po/w (SILICOS-IT) :
1.98
Consensus Log Po/w :
1.84
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.3
Solubility :
0.0155 mg/ml ; 0.0000506 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.32
Solubility :
0.0148 mg/ml ; 0.0000483 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-5.62
Solubility :
0.00074 mg/ml ; 0.00000242 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.52