(S)-3-Amino-5-methylhexanoic acid

Introduction

CAS No. :	22818-43-5	MDL No. :	MFCD01076258
Formula :	C7H15NO2	Boiling Point :	-
Linear Structure Formula :	CH3CHNH2CH2CO2H(CH2)3	InChI Key :	MLYMSIKVLAPCAK-LURJTMIESA-N
M.W :	145.20	Pubchem ID :	2761525
Synonyms :		Chemical Name :	(S)-3-Amino-5-methylhexanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.24
TPSA :	63.32 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) :	-8.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	-1.74
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.62
Solubility :	605.0 mg/ml ; 4.17 mol/l
Class :	Highly soluble
Log S (Ali) :	0.92
Solubility :	1220.0 mg/ml ; 8.41 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	40.6 mg/ml ; 0.28 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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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