3-Aminohexanedioic acid

Introduction

CAS No. :	5427-96-3	MDL No. :	MFCD00010509
Formula :	C6H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XABCFXXGZPWJQP-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	224389
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	37.21
TPSA :	100.62 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) :	-9.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.38
Log Po/w (XLOGP3) :	-3.58
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	-0.83
Consensus Log Po/w :	-0.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.75
Solubility :	8980.0 mg/ml ; 55.7 mol/l
Class :	Highly soluble
Log S (Ali) :	2.05
Solubility :	18100.0 mg/ml ; 112.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.48
Solubility :	486.0 mg/ml ; 3.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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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