N-(3,4-Dihydroxyphenethyl)acetamide

Introduction

CAS No. :	2494-12-4	MDL No. :	MFCD00037174
Formula :	C10H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFSAJYZMIPNPHE-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	100526
Synonyms :	NADA	Chemical Name :	N-(3,4-Dihydroxyphenethyl)acetamide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.88
TPSA :	69.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	43.7 mg/ml ; 0.224 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	106.0 mg/ml ; 0.543 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.696 mg/ml ; 0.00356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

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

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