Heptanedioic acid

Introduction

CAS No. :	111-16-0	MDL No. :	MFCD00004425
Formula :	C7H12O4	Boiling Point :	-
Linear Structure Formula :	(CH2)5(COOH)2	InChI Key :	WLJVNTCWHIRURA-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	385
Synonyms :	Heptanedioic acid;1,5-Pentanedicarboxylic acid;1,7-Heptanedioic acid	Chemical Name :	Heptanedioic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.31
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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	24.2 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	2.84 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	36.7 mg/ml ; 0.229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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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