N-(2-Aminoethyl)acrylamide hydrochloride

Introduction

CAS No. :	54641-27-9	MDL No. :	MFCD18380727
Formula :	C5H11ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAHBUVWRSTZBAX-UHFFFAOYSA-N
M.W :	150.61	Pubchem ID :	21939126
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.35
TPSA :	55.12 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) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.24
Solubility :	86.9 mg/ml ; 0.577 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	82.3 mg/ml ; 0.546 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	28.7 mg/ml ; 0.191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H319	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