N,N-Dimethyloctanamide

Introduction

CAS No. :	1118-92-9	MDL No. :	MFCD00043763
Formula :	C10H21NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VHRUBWHAOUIMDW-UHFFFAOYSA-N
M.W :	171.28	Pubchem ID :	14240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.28
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.825 mg/ml ; 0.00482 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.146 mg/ml ; 0.000851 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.305 mg/ml ; 0.00178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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

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