4,6-Dichloropyrimidine-2-carboxylic acid

Introduction

CAS No. :	684220-30-2	MDL No. :	MFCD09834770
Formula :	C5H2Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XTPRJRYOVQDBID-UHFFFAOYSA-N
M.W :	192.99	Pubchem ID :	22169996
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.01
TPSA :	63.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.455 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.221 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.06 mg/ml ; 0.00547 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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

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