16-Mercaptohexadecanoic acid

Introduction

CAS No. :	69839-68-5	MDL No. :	MFCD00674018
Formula :	C16H32O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INOAASCWQMFJQA-UHFFFAOYSA-N
M.W :	288.49	Pubchem ID :	3522585
Synonyms :

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 :	88.73
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) :	-3.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.07
Log Po/w (XLOGP3) :	6.58
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	4.19
Log Po/w (SILICOS-IT) :	5.45
Consensus Log Po/w :	5.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00474 mg/ml ; 0.0000164 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.98
Solubility :	0.00000304 mg/ml ; 0.0000000105 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.00107 mg/ml ; 0.00000372 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.77

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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