107245-26-1 1-(Dimethylamino)-6-methylheptan-3-one

Introduction

CAS No. :	107245-26-1	MDL No. :	MFCD22683883
Formula :	C10H21NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PZBJXYOGYUXIQV-UHFFFAOYSA-N
M.W :	171.28	Pubchem ID :	13774480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	5.72 mg/ml ; 0.0334 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	4.55 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.721 mg/ml ; 0.00421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P332+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2735
Hazard Statements:	H315-H318-H335-H227	Packing Group:	Ⅲ
GHS Pictogram:

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