Decanoic acid

Introduction

CAS No. :	334-48-5	MDL No. :	MFCD00004441
Formula :	C10H20O2	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)8C(O)OH	InChI Key :	GHVNFZFCNZKVNT-UHFFFAOYSA-N
M.W :	172.26	Pubchem ID :	2969
Synonyms :	Capric acid;DA;Econosan Acid Sanitizer.;n-Decanoic acid;n-Capric acid;Decoic acid;Caprinic acid;1-Nonanecarboxylic acid;Decylic acid	Chemical Name :	Decanoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.96
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) :	-4.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.19 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-4.58
Solubility :	0.00454 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.23 mg/ml ; 0.00134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P273-P264-P280-P337+P313-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319-H412	Packing Group:	N/A
GHS Pictogram:

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