4-(Benzyloxy)-1-bromo-2-chlorobenzene

Introduction

CAS No. :	729590-57-2	MDL No. :	MFCD16251708
Formula :	C13H10BrClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GBMHQPWNKOXREJ-UHFFFAOYSA-N
M.W :	297.57	Pubchem ID :	22319501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.13
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	4.71
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	4.53
Log Po/w (SILICOS-IT) :	4.69
Consensus Log Po/w :	4.31

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00291 mg/ml ; 0.00000979 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.00693 mg/ml ; 0.0000233 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.52
Solubility :	0.0000903 mg/ml ; 0.000000303 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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