5-Chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1H,3H)-dione hydrochloride

Introduction

CAS No. :	183204-72-0	MDL No. :
Formula :	C9H12Cl2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGHYQYACJRXCAT-UHFFFAOYSA-N
M.W :	279.12	Pubchem ID :	9903778
Synonyms :	Tipiracil HCl;MA-1 hydrochloride;TPI;Tipiracil (hydrochloride)	Chemical Name :	5-Chloro-6-((2-iminopyrrolidin-1-yl)methyl)pyrimidine-2,4(1H,3H)-dione hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	72.14
TPSA :	92.81 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) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	4.68 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	6.62 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.297 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

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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