2-Aminodecanoic acid

Introduction

CAS No. :	17702-88-4	MDL No. :	MFCD01862887
Formula :	C10H21NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JINGUCXQUOKWKH-UHFFFAOYSA-N
M.W :	187.28	Pubchem ID :	307923
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.66
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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	25.3 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	5.47 mg/ml ; 0.0292 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.28 mg/ml ; 0.00682 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.13

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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