6-((3-Chloropropyl)amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	34654-81-4	MDL No. :	MFCD00453355
Formula :	C9H14ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPYBDDBZRQGARJ-UHFFFAOYSA-N
M.W :	231.68	Pubchem ID :	3015699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.2
TPSA :	56.03 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	4.84 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	10.6 mg/ml ; 0.0457 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.767 mg/ml ; 0.00331 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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

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