3-Bromo-6,7-dihydroquinolin-8(5H)-one

Introduction

CAS No. :	904929-24-4	MDL No. :	MFCD13189704
Formula :	C9H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWFXXVRLJLOYLP-UHFFFAOYSA-N
M.W :	226.07	Pubchem ID :	59707113
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.79
TPSA :	29.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.313 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.32 mg/ml ; 0.00582 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0297 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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

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