18-Hydroxyoctadecanoic acid

Introduction

CAS No. :	3155-42-8	MDL No. :	MFCD30185943
Formula :	C18H36O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLHZUYUOEGBBJB-UHFFFAOYSA-N
M.W :	300.48	Pubchem ID :	5282915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	17
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.57
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.02
Log Po/w (XLOGP3) :	6.66
Log Po/w (WLOGP) :	5.3
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	5.57
Consensus Log Po/w :	5.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00502 mg/ml ; 0.0000167 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.67
Solubility :	0.00000642 mg/ml ; 0.0000000214 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.000849 mg/ml ; 0.00000282 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.57

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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