3-(Methyl(pentyl)amino)propanoic acid hydrochloride

Introduction

CAS No. :	625120-81-2	MDL No. :	MFCD08275216
Formula :	C9H20ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDWXRULMHQZBEX-UHFFFAOYSA-N
M.W :	209.71	Pubchem ID :	16726423
Synonyms :		Chemical Name :	3-(Methyl(pentyl)amino)propanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.01
TPSA :	40.54 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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	39.7 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	70.2 mg/ml ; 0.335 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	3.41 mg/ml ; 0.0163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine