Ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Introduction

CAS No. :	329689-23-8	MDL No. :	MFCD00813077
Formula :	C14H16N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LOBCDGHHHHGHFA-UHFFFAOYSA-N
M.W :	292.35	Pubchem ID :	2987927
Synonyms :	(±)-Monastrol	Chemical Name :	Ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	87.0
TPSA :	102.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.683 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.119 mg/ml ; 0.000409 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0547 mg/ml ; 0.000187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.6

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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