N-(2-Hydroxyethyl)dodecanamide

Introduction

CAS No. :	142-78-9	MDL No. :	MFCD00020561
Formula :	C14H29NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZXSMBBFBXPQHI-UHFFFAOYSA-N
M.W :	243.39	Pubchem ID :	8899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	13
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.58
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	4.02
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.231 mg/ml ; 0.000947 mol/l
Class :	Soluble
Log S (Ali) :	-4.76
Solubility :	0.00424 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00675 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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