221615-72-1|1-(6-Methylpyridin-3-yl)-2-(4-(methylthio)phenyl)ethanone

Introduction

CAS No. :	221615-72-1	MDL No. :	MFCD20267192
Formula :	C15H15NOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QCTITLPDUACHDS-UHFFFAOYSA-N
M.W :	257.35	Pubchem ID :	10131325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.61
TPSA :	55.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0677 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.035 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000423 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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