14-Mercaptotetradecanoic acid

Introduction

CAS No. :	184639-68-7	MDL No. :	MFCD32644573
Formula :	C14H28O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPORVJHUQAFEIX-UHFFFAOYSA-N
M.W :	260.44	Pubchem ID :	58675995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	13
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.11
TPSA :	76.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	4.68
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	4.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0753 mg/ml ; 0.000289 mol/l
Class :	Soluble
Log S (Ali) :	-6.0
Solubility :	0.000263 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00611 mg/ml ; 0.0000234 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.55

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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