4-(4-Methoxyphenyl)-2-(methylthio)pyrimidine

Introduction

CAS No. :	148990-17-4	MDL No. :	MFCD00097915
Formula :	C12H12N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BEEYAIQJLUJSMQ-UHFFFAOYSA-N
M.W :	232.30	Pubchem ID :	2820494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.68
TPSA :	60.31 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.11 mg/ml ; 0.000472 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0585 mg/ml ; 0.000252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00366 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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