(S)-Benzyl 2-amino-4-methylpentanoate hydrochloride

Introduction

CAS No. :	2462-35-3	MDL No. :	MFCD00034855
Formula :	C13H20ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCYLOEGSAOVRIT-YDALLXLXSA-N
M.W :	257.76	Pubchem ID :	12928659
Synonyms :		Chemical Name :	(S)-Benzyl 2-amino-4-methylpentanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.21
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.12 mg/ml ; 0.000466 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0263 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0989 mg/ml ; 0.000384 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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