2-Hydroxy-N,N,N-trimethylethan-1-aminium (Z)-4-(5-((3-benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)met

Introduction

CAS No. :	2055362-74-6	MDL No. :	N/A
Formula :	C27H28N2O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GOWDQYRMBCOOJR-JHMJKTBASA-M
M.W :	524.65	Pubchem ID :	145711124
Synonyms :	(Z)-Leukadherin-1 choline;GB1275	Chemical Name :	2-Hydroxy-N,N,N-trimethylethan-1-aminium (Z)-4-(5-((3-benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	148.12
TPSA :	151.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.31
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	-1.91
Log Po/w (SILICOS-IT) :	5.4
Consensus Log Po/w :	1.46

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.73
Solubility :	0.000984 mg/ml ; 0.00000187 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.25
Solubility :	0.0000295 mg/ml ; 0.0000000561 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.61
Solubility :	0.000128 mg/ml ; 0.000000243 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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