13-Tetradecynoic Acid

Introduction

CAS No. :	82909-47-5	MDL No. :	MFCD18382104
Formula :	C14H24O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNXXRQLAAJXERE-UHFFFAOYSA-N
M.W :	224.34	Pubchem ID :	5312715
Synonyms :	Myristic Acid Alkyne;Click Tag™ Myristic Acid;13-alkyne Myristic Acid;Alk-12	Chemical Name :	13-Tetradecynoic Acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.35
TPSA :	37.3 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) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.15 mg/ml ; 0.000667 mol/l
Class :	Soluble
Log S (Ali) :	-4.73
Solubility :	0.00414 mg/ml ; 0.0000184 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0358 mg/ml ; 0.00016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.91

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine