N,N-Dimethylhexanamide

Introduction

CAS No. :	5830-30-8	MDL No. :	MFCD00043671
Formula :	C8H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OAERLTPBKQBWHJ-UHFFFAOYSA-N
M.W :	143.23	Pubchem ID :	22084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.67
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	5.38 mg/ml ; 0.0376 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	3.07 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	1.72 mg/ml ; 0.012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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