2-Bromo-3-methyl-2-butene

Introduction

CAS No. :	3017-70-7	MDL No. :	MFCD00191852
Formula :	C5H9Br	Boiling Point :	-
Linear Structure Formula :	(CH3)2CC(CH3)Br	InChI Key :	DBELOSOZLGEZBM-UHFFFAOYSA-N
M.W :	149.03	Pubchem ID :	520467
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.55
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.462 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.559 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.62 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P264-P270-P280-P301+P310-P303+P361+P353-P321-P330-P370+P378-P403+P235-P405-P501	UN#:	1992
Hazard Statements:	H225-H301	Packing Group:	Ⅲ
GHS Pictogram:

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