Ethyl 2,4-diaminopyrimidine-5-carboxylate

Introduction

CAS No. :	15400-54-1	MDL No. :	MFCD04973411
Formula :	C7H10N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MANFWSKJPOXKJZ-UHFFFAOYSA-N
M.W :	182.18	Pubchem ID :	222669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.93
TPSA :	104.12 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	9.36 mg/ml ; 0.0514 mol/l
Class :	Very soluble
Log S (Ali) :	-2.03
Solubility :	1.71 mg/ml ; 0.00937 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	6.99 mg/ml ; 0.0384 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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