2-(Bromomethyl)-2-butylhexanoic acid

Introduction

CAS No. :	100048-86-0	MDL No. :	MFCD18206921
Formula :	C11H21BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OBRLODQYQTZCSP-UHFFFAOYSA-N
M.W :	265.19	Pubchem ID :	59925778
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.37
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) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0582 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (Ali) :	-4.79
Solubility :	0.00434 mg/ml ; 0.0000164 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0457 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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