Heptadecanoic acid

Introduction

CAS No. :	506-12-7	MDL No. :	MFCD00002751
Formula :	C17H34O2	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)15COOH	InChI Key :	KEMQGTRYUADPNZ-UHFFFAOYSA-N
M.W :	270.45	Pubchem ID :	10465
Synonyms :	C17:0 Fatty acid;C17:0;Margarinic acid;n-Heptadecanoic acid;506-12-7;Margaric acid	Chemical Name :	Heptadecanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	15
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.6
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.11
Log Po/w (XLOGP3) :	7.69
Log Po/w (WLOGP) :	5.94
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	5.69
Consensus Log Po/w :	5.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00115 mg/ml ; 0.00000425 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.31
Solubility :	0.00000131 mg/ml ; 0.0000000048 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000524 mg/ml ; 0.00000194 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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