4-(4-Chlorophenyl)-2-(methylthio)pyrimidine

Introduction

CAS No. :	434941-55-6	MDL No. :	MFCD00099946
Formula :	C11H9ClN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GOXDPARPMAHJSL-UHFFFAOYSA-N
M.W :	236.72	Pubchem ID :	2821193
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.2
TPSA :	51.08 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0318 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0193 mg/ml ; 0.0000813 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00121 mg/ml ; 0.00000513 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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