Dodecanedioic acid

Introduction

CAS No. :	693-23-2	MDL No. :	MFCD00002735
Formula :	C12H22O4	Boiling Point :	-
Linear Structure Formula :	(CH2)10(COOH)2	InChI Key :	TVIDDXQYHWJXFK-UHFFFAOYSA-N
M.W :	230.30	Pubchem ID :	12736
Synonyms :		Chemical Name :	Dodecanedioic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	11
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.647 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (Ali) :	-4.43
Solubility :	0.00859 mg/ml ; 0.0000373 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.478 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.87

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

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