2-(4-Bromophenyl)oxirane

Introduction

CAS No. :	32017-76-8	MDL No. :	MFCD01656787
Formula :	C8H7BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NNINSLOEPXEZOZ-UHFFFAOYSA-N
M.W :	199.04	Pubchem ID :	119460
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.89
TPSA :	12.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.25 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.25 mg/ml ; 0.00629 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.0964 mg/ml ; 0.000484 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P301+P312+P330	UN#:	1993
Hazard Statements:	H225-H302	Packing Group:	Ⅱ
GHS Pictogram:

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