55750-53-3 6-Maleimidohexanoic acid

Introduction

CAS No. :	55750-53-3	MDL No. :	MFCD00043140
Formula :	C10H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOJKKJKETHYEAC-UHFFFAOYSA-N
M.W :	211.21	Pubchem ID :	573683
Synonyms :		Chemical Name :	6-Maleimidohexanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.58
TPSA :	74.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	7.03 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (Ali) :	-2.31
Solubility :	1.03 mg/ml ; 0.00487 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	19.3 mg/ml ; 0.0912 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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

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