(S)-6-Amino-2-dodecanamidohexanoic acid

Introduction

CAS No. :	59409-41-5	MDL No. :	MFCD00216730
Formula :	C18H36N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDQICKRFOKDJCH-INIZCTEOSA-N
M.W :	328.49	Pubchem ID :	9927445
Synonyms :		Chemical Name :	(S)-6-Amino-2-dodecanamidohexanoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	17
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	96.12
TPSA :	92.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	3.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	2.45 mg/ml ; 0.00745 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0579 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.97
Solubility :	0.0035 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

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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