Methyl 2-aminohexanoate hydrochloride

Introduction

CAS No. :	77300-48-2	MDL No. :	MFCD00058296
Formula :	C7H16ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FMMOVZRXLNVNBI-UHFFFAOYSA-N
M.W :	181.66	Pubchem ID :	14039064
Synonyms :		Chemical Name :	Methyl 2-aminohexanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.72
TPSA :	52.32 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.95 mg/ml ; 0.0162 mol/l
Class :	Very soluble
Log S (Ali) :	-2.55
Solubility :	0.513 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	10.8 mg/ml ; 0.0596 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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