((3-Bromo-2-methylpropoxy)methyl)benzene

Introduction

CAS No. :	91273-58-4	MDL No. :	MFCD01075209
Formula :	C11H15BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVIBBFFDRDHFSJ-UHFFFAOYSA-N
M.W :	243.14	Pubchem ID :	2735492
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.59
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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.113 mg/ml ; 0.000467 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.247 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00549 mg/ml ; 0.0000226 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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

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