Ethyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylate

Introduction

CAS No. :	5909-24-0	MDL No. :	MFCD00006085
Formula :	C8H9ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNNHLSHDDGJVDM-UHFFFAOYSA-N
M.W :	232.69	Pubchem ID :	80008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.85
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.423 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0753 mg/ml ; 0.000323 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.129 mg/ml ; 0.000556 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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

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