Ethyl 4-((4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylate

Introduction

CAS No. :	211230-35-2	MDL No. :	MFCD05156568
Formula :	C16H19N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSYZKHHFIPHURY-UHFFFAOYSA-N
M.W :	333.41	Pubchem ID :	849411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.31
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.12
TPSA :	98.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0309 mg/ml ; 0.0000926 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.36
Solubility :	0.00146 mg/ml ; 0.00000438 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000659 mg/ml ; 0.00000198 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.52

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

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