2,2-Dimethyl-1-(2-methylquinolin-6-yl)propan-1-one

Introduction

CAS No. :	1534944-10-9	MDL No. :	MFCD23537048
Formula :	C15H17NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CAEBUXHJRJLFCJ-UHFFFAOYSA-N
M.W :	227.30	Pubchem ID :	81220174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.06
TPSA :	29.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0306 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0228 mg/ml ; 0.0001 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00127 mg/ml ; 0.00000557 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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