N-Butylacrylamide

Introduction

CAS No. :	2565-18-6	MDL No. :	MFCD00080433
Formula :	C7H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YRVUCYWJQFRCOB-UHFFFAOYSA-N
M.W :	127.18	Pubchem ID :	642908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.29
TPSA :	29.1 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	18.4 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	11.2 mg/ml ; 0.0882 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	1.65 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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