51690-03-0|1-(Dimethylamino)-2-methylpentan-3-one

Introduction

CAS No. :	51690-03-0	MDL No. :	MFCD13185946
Formula :	C8H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVWGKOYVOZJNRJ-UHFFFAOYSA-N
M.W :	143.23	Pubchem ID :	3048729
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.67
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	12.2 mg/ml ; 0.0853 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	15.2 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	4.06 mg/ml ; 0.0283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

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

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