2-(3,4-Dihydroxyphenyl)-N-(prop-2-yn-1-yl)acetamide

Introduction

CAS No. :	1332585-62-2	MDL No. :	MFCD24620057
Formula :	C11H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEGLLLDGXGAXKL-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	101551719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	55.85
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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	4.29 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	2.62 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.47 mg/ml ; 0.00714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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