2-Butyloctanedioic acid

Introduction

CAS No. :	50905-10-7	MDL No. :	MFCD22373402
Formula :	C12H22O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OWCLRJQYKBAMOL-UHFFFAOYSA-N
M.W :	230.30	Pubchem ID :	6452288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.34
TPSA :	74.6 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.47 mg/ml ; 0.00638 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0426 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.13 mg/ml ; 0.00491 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.33

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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