2-Hydroxyhexadecanoic acid

Introduction

CAS No. :	764-67-0	MDL No. :
Formula :	C16H32O3	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)13CHOHCO2H	InChI Key :	-
M.W :	272.42	Pubchem ID :	-
Synonyms :	2-Hydroxyhexadecanoic acid;2-Hydroxy C16:0 fatty acid	Chemical Name :	2-Hydroxyhexadecanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	14
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.96
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	6.23
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	4.52
Consensus Log Po/w :	4.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.00804 mg/ml ; 0.0000295 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.22
Solubility :	0.0000163 mg/ml ; 0.0000000597 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0114 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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