2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate hydrochloride

Introduction

CAS No. :	5875-06-9	MDL No. :	MFCD00083467
Formula :	C16H27ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFUUJUGQJUTPAF-UHFFFAOYSA-N
M.W :	330.85	Pubchem ID :	517321
Synonyms :	Proxymetacaine Hydrochloride;Proparacaine HCl;Parcaine;Ophthetic;Ophthaine;Ocu-Caine;Minims;UNII-U96OL57GOY;proxymetacaine monohydrochloride;Ophthain	Chemical Name :	2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.13
TPSA :	64.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0729 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (Ali) :	-4.57
Solubility :	0.00881 mg/ml ; 0.0000266 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.0136 mg/ml ; 0.000041 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H317-H332	Packing Group:	N/A
GHS Pictogram:

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