5,6-Diamino-1,3-dipropylpyrimidine-2,4(1H,3H)-dione hydrochloride

Introduction

CAS No. :	324002-49-5	MDL No. :	MFCD06797515
Formula :	C10H19ClN4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DWPGKJBUHDOVAD-UHFFFAOYSA-N
M.W :	262.74	Pubchem ID :	18767618
Synonyms :		Chemical Name :	5,6-Diamino-1,3-dipropylpyrimidine-2,4(1H,3H)-dione hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.49
TPSA :	96.04 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.99 mg/ml ; 0.00756 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.592 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	8.31 mg/ml ; 0.0316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

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

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