3-Bromo-6-methoxy-2-phenyl-4H-chromen-4-one

Introduction

CAS No. :	215999-39-6	MDL No. :	MFCD24386866
Formula :	C16H11BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHKMXGOQUDKUEH-UHFFFAOYSA-N
M.W :	331.16	Pubchem ID :	10592583
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.11
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	4.23
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	4.68
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00241 mg/ml ; 0.00000728 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00358 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.08
Solubility :	0.0000275 mg/ml ; 0.0000000832 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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

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