2-Aminododecanoic acid

Introduction

CAS No. :	35237-37-7	MDL No. :	MFCD00020390
Formula :	C12H25NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUBNFZFTFXTLKH-UHFFFAOYSA-N
M.W :	215.33	Pubchem ID :	307925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.28
TPSA :	63.32 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	5.5 mg/ml ; 0.0256 mol/l
Class :	Very soluble
Log S (Ali) :	-2.66
Solubility :	0.476 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.225 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.34

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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