4-Methoxythiophenol

Introduction

CAS No. :	696-63-9	MDL No. :	MFCD00004849
Formula :	C7H8OS	Boiling Point :	-
Linear Structure Formula :	CH3O(C6H4)SH	InChI Key :	NIFAOMSJMGEFTQ-UHFFFAOYSA-N
M.W :	140.20	Pubchem ID :	12765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.19
TPSA :	48.03 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.774 mg/ml ; 0.00552 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.549 mg/ml ; 0.00392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.346 mg/ml ; 0.00247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:	3334
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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