2-(2'-Bromophenoxy)propane

Introduction

CAS No. :	701-07-5	MDL No. :	MFCD00070759
Formula :	C9H11BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MMORVPBHAHXAHH-UHFFFAOYSA-N
M.W :	215.09	Pubchem ID :	21925427
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 :	50.25
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) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0382 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0616 mg/ml ; 0.000286 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0326 mg/ml ; 0.000151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.3

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

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