91342-74-4|3-((Dimethylamino)methyl)-5-methylhexan-2-one

Introduction

CAS No. :	91342-74-4	MDL No. :	MFCD22683881
Formula :	C10H21NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCDJYGZCMGEQNF-UHFFFAOYSA-N
M.W :	171.28	Pubchem ID :	53419039
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	5
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.25 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	3.58 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.7 mg/ml ; 0.00993 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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