(S)-Methyl 3-aminopentanoate hydrochloride

Introduction

CAS No. :	1236525-13-5	MDL No. :	MFCD16877220
Formula :	C6H14ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QETMSSQMNUFHHA-JEDNCBNOSA-N
M.W :	167.63	Pubchem ID :	51358236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.91
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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	11.5 mg/ml ; 0.0686 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	4.7 mg/ml ; 0.028 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	26.1 mg/ml ; 0.156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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