2-(Methacryloyloxy)-N,N,N-trimethylethanaminium chloride

Introduction

CAS No. :	5039-78-1	MDL No. :	MFCD00060097
Formula :	C9H18ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRHXZLALVWBDKH-UHFFFAOYSA-M
M.W :	207.70	Pubchem ID :	78738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.42
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.45
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	-2.18
Log Po/w (MLOGP) :	-2.09
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	-1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.79 mg/ml ; 0.00863 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.34 mg/ml ; 0.00647 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.781 mg/ml ; 0.00376 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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