4-Bromomethyl-1,2-dihydroquinoline-2-one

Introduction

CAS No. :	4876-10-2	MDL No. :	MFCD03426152
Formula :	C10H8BrNO	Boiling Point :	-
Linear Structure Formula :	C9H6N(O)(CH2Br)	InChI Key :	BBAHJCUCNVVEQU-UHFFFAOYSA-N
M.W :	238.08	Pubchem ID :	268296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.4
TPSA :	32.86 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.447 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (Ali) :	-1.74
Solubility :	4.38 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.0032 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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