2-(Diethylamino)-N-(2,5-dimethylphenyl)acetamide hydrochloride

Introduction

CAS No. :	1012864-23-1	MDL No. :	MFCD27966987
Formula :	C14H23ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPSKXAHVFGEADX-UHFFFAOYSA-N
M.W :	270.80	Pubchem ID :	121230623
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.78
TPSA :	32.34 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.135 mg/ml ; 0.000497 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.104 mg/ml ; 0.000384 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00847 mg/ml ; 0.0000313 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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