2,6-Dimethylacetanilide

Introduction

CAS No. :	2198-53-0	MDL No. :	MFCD00008675
Formula :	C10H13NO	Boiling Point :	-
Linear Structure Formula :	CH3CONHC6H3(CH3)2	InChI Key :	NRPTXWYBRKRZES-UHFFFAOYSA-N
M.W :	163.22	Pubchem ID :	16616
Synonyms :		Chemical Name :	2,6-Dimethylacetanilide

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.69
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.81 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	8.71 mg/ml ; 0.0534 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0461 mg/ml ; 0.000282 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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