3,3-Dimethylpentanedioic acid

Introduction

CAS No. :	4839-46-7	MDL No. :
Formula :	C7H12O4	Boiling Point :	-
Linear Structure Formula :	(CH3)2C(CH2COOH)2	InChI Key :	DUHQIGLHYXLKAE-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	20984
Synonyms :		Chemical Name :	3,3-Dimethylpentanedioic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.05
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.54
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	23.8 mg/ml ; 0.149 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	4.58 mg/ml ; 0.0286 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	90.3 mg/ml ; 0.564 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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

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