35231-44-8 4-(Bromomethyl)-7-methoxy-2H-chromen-2-one

Introduction

CAS No. :	35231-44-8	MDL No. :	MFCD00006869
Formula :	C11H9BrO3	Boiling Point :	No data available
Linear Structure Formula :	C9OH4(O)(OCH3)CH2Br	InChI Key :	CTENSLORRMFPDH-UHFFFAOYSA-N
M.W :	269.09	Pubchem ID :	121894
Synonyms :		Chemical Name :	4-(Bromomethyl)-7-methoxy-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.81
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.57

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 :	0.109 mg/ml ; 0.000403 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.346 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00271 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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