4,6-Dichloro-5-pyrimidinecarboxylic acid

Introduction

CAS No. :	87600-98-4	MDL No. :	MFCD09909611
Formula :	C5H2Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGBLYFGHJNGQBK-UHFFFAOYSA-N
M.W :	192.99	Pubchem ID :	24820487
Synonyms :		Chemical Name :	4,6-Dichloro-5-pyrimidinecarboxylic acid

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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.745 mg/ml ; 0.00386 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.498 mg/ml ; 0.00258 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 :	1.37

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

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