(3-((Pyridin-4-ylthio)methyl)phenyl)methanol

Introduction

CAS No. :	811801-40-8	MDL No. :	MFCD20484656
Formula :	C13H13NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHIDEDJMZMWOAM-UHFFFAOYSA-N
M.W :	231.31	Pubchem ID :	69250891
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.57
TPSA :	58.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.361 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.348 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00295 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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