4-(Dimethylamino)cyclohexanone

Introduction

CAS No. :	40594-34-1	MDL No. :	MFCD09037892
Formula :	C8H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMBFUMXVHAJSNJ-UHFFFAOYSA-N
M.W :	141.21	Pubchem ID :	10374545
Synonyms :		Chemical Name :	4-(Dimethylamino)cyclohexanone

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.55
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	15.3 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	45.0 mg/ml ; 0.319 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	7.24 mg/ml ; 0.0513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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

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