1-Bromo-3-cyclopropoxybenzene

Introduction

CAS No. :	1035690-22-2	MDL No. :	MFCD17000487
Formula :	C9H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPUIIGWUFQSOQM-UHFFFAOYSA-N
M.W :	213.07	Pubchem ID :	57416951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.13
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0437 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0739 mg/ml ; 0.000347 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.054 mg/ml ; 0.000254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.56

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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