2-((Dimethylamino)methyl)cyclohexanone hydrochloride

Introduction

CAS No. :	42036-65-7	MDL No. :	MFCD00102580
Formula :	C9H18ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLVHTSWMNNSUSH-UHFFFAOYSA-N
M.W :	191.70	Pubchem ID :	359482
Synonyms :		Chemical Name :	2-((Dimethylamino)methyl)cyclohexanone hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.32
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.76 mg/ml ; 0.00919 mol/l
Class :	Soluble
Log S (Ali) :	-1.86
Solubility :	2.67 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.77 mg/ml ; 0.0197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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

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