N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide

Introduction

CAS No. :	501-13-3	MDL No. :	MFCD01736565
Formula :	C14H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFUVCMKSYKHYLD-FNORWQNLSA-N
M.W :	264.32	Pubchem ID :	5281796
Synonyms :		Chemical Name :	N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	74.79
TPSA :	84.58 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.88 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (Ali) :	-2.4
Solubility :	1.06 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.132 mg/ml ; 0.000498 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H315-H318-H335-H400	Packing Group:	Ⅲ
GHS Pictogram:

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