Ethyl 2-amino-4-chloropyrimidine-5-carboxylate

Introduction

CAS No. :	1240597-30-1	MDL No. :	MFCD16987940
Formula :	C7H8ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QQXMRTNJTHNBJF-UHFFFAOYSA-N
M.W :	201.61	Pubchem ID :	89389591
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 :	1.0
Molar Refractivity :	47.53
TPSA :	78.1 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.6 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	1.08 mg/ml ; 0.00536 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.81 mg/ml ; 0.00402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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

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