Pentadec-14-enoic acid

Introduction

CAS No. :	17351-34-7	MDL No. :	MFCD00216550
Formula :	C15H28O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CAHZYAQCDBBLER-UHFFFAOYSA-N
M.W :	240.38	Pubchem ID :	543854
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	13
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.52
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) :	-3.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	6.03
Log Po/w (WLOGP) :	4.94
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	4.8
Consensus Log Po/w :	4.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0129 mg/ml ; 0.0000535 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.59
Solubility :	0.0000615 mg/ml ; 0.000000256 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00656 mg/ml ; 0.0000273 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.31

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

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