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

Introduction

CAS No. :	1785764-26-2	MDL No. :	MFCD22573561
Formula :	C8H15ClN4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UQWLJOFXKBZWCI-UHFFFAOYSA-N
M.W :	234.68	Pubchem ID :	71299790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.87
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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	8.4 mg/ml ; 0.0358 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	6.66 mg/ml ; 0.0284 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	48.2 mg/ml ; 0.206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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