2,6-Dichloro-4-pyrimidinepropanoic Acid

Introduction

CAS No. :	212650-39-0	MDL No. :	MFCD22682800
Formula :	C7H6Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNJOJPVJDFNUNZ-UHFFFAOYSA-N
M.W :	221.04	Pubchem ID :	22488337
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 :	48.4
TPSA :	63.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.604 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.299 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.186 mg/ml ; 0.000841 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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