6-Propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

Introduction

CAS No. :	51-52-5	MDL No. :	MFCD00006041
Formula :	C7H10N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNAHARQHSZJURB-UHFFFAOYSA-N
M.W :	170.23	Pubchem ID :	657298
Synonyms :	6-n-Propylthiouracil;6-Propyl-2-thiouracil;CTK8G2614;6-(Propyl-d5)-2-thiouracil;Propycil-d5;Propacil-d5;Procasil-d5;Propylthiouracil-d5;NSC 70461;NSC 6498;PTU	Chemical Name :	6-Propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.83
TPSA :	80.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	1.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.68 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	1.46 mg/ml ; 0.00858 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.234 mg/ml ; 0.00138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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