DL-2-Bromohexanoic acid

Introduction

CAS No. :	616-05-7	MDL No. :	MFCD00004218
Formula :	C6H11BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZTPKMIMXLTOSK-UHFFFAOYSA-N
M.W :	195.05	Pubchem ID :	12013
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.6
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.969 mg/ml ; 0.00497 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.285 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	3.39 mg/ml ; 0.0174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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