12-Hydroxydodecanoic acid

Introduction

CAS No. :	505-95-3	MDL No. :	MFCD00002739
Formula :	C12H24O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDHCZVWCTKTBRY-UHFFFAOYSA-N
M.W :	216.32	Pubchem ID :	79034
Synonyms :	12-hydroxy Lauric Acid;G12;NSC 664211;NSC 159293;ω-hydroxy Lauric Acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.73
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.421 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (Ali) :	-4.47
Solubility :	0.00726 mg/ml ; 0.0000336 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.157 mg/ml ; 0.000726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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