14-Hydroxytetradecanoic acid

Introduction

CAS No. :	17278-74-9	MDL No. :	MFCD19707605
Formula :	C14H28O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOSXCARTDOQGLV-UHFFFAOYSA-N
M.W :	244.37	Pubchem ID :	3084276
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	13
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.35
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.368 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-4.59
Solubility :	0.0063 mg/ml ; 0.0000258 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0276 mg/ml ; 0.000113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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