3-(Dimethylamino)propyl methacrylate

Introduction

CAS No. :	20602-77-1	MDL No. :	MFCD28362713
Formula :	C9H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWJCRUKUIQRCGP-UHFFFAOYSA-N
M.W :	171.24	Pubchem ID :	88611
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.08
TPSA :	29.54 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.85 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	0.924 mg/ml ; 0.0054 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.24 mg/ml ; 0.0189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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