6-Bromo-4,4-dimethyl-3,4-dihydroquinolin-2(1H)-one

Introduction

CAS No. :	135631-90-2	MDL No. :	MFCD00795100
Formula :	C11H12BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FTRFIBKHXWYJAW-UHFFFAOYSA-N
M.W :	254.12	Pubchem ID :	10729589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.74
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.104 mg/ml ; 0.000408 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.326 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00415 mg/ml ; 0.0000163 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

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

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