3-Mercaptohexan-1-ol

Introduction

CAS No. :	51755-83-0	MDL No. :	MFCD00792515
Formula :	C6H14OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TYZFMFVWHZKYSE-UHFFFAOYSA-N
M.W :	134.24	Pubchem ID :	521348
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.05
TPSA :	59.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	5.95 mg/ml ; 0.0443 mol/l
Class :	Very soluble
Log S (Ali) :	-2.35
Solubility :	0.603 mg/ml ; 0.00449 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	4.91 mg/ml ; 0.0366 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P501	UN#:	3334
Hazard Statements:	H302-H411-H372	Packing Group:	Ⅲ
GHS Pictogram:

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