2270-59-9|5-Bromo-2-methylpent-2-ene

Introduction

CAS No. :	2270-59-9	MDL No. :	MFCD00009887
Formula :	C6H11Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNXURIHDFUQNOC-UHFFFAOYSA-N
M.W :	163.06	Pubchem ID :	137521
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.35
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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.431 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.398 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.655 mg/ml ; 0.00402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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