(S)-2-Bromo-4-methylpentanoic acid

Introduction

CAS No. :	28659-87-2	MDL No. :	MFCD00211265
Formula :	C6H11BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNFDHJQLIFECSR-YFKPBYRVSA-N
M.W :	195.05	Pubchem ID :	12697061
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.75

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 :	0.977 mg/ml ; 0.00501 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.371 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	8.02 mg/ml ; 0.0411 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	3265
Hazard Statements:	H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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