1-Bromo-4-methylpentane

Introduction

CAS No. :	626-88-0	MDL No. :	MFCD00013544
Formula :	C6H13Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XZKFBZOAIGFZSU-UHFFFAOYSA-N
M.W :	165.07	Pubchem ID :	69385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.83
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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.44 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.333 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.286 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Danger	Class:	3
Precautionary Statements:	P280-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H319-H411	Packing Group:	Ⅲ
GHS Pictogram:

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