Methyl 2,4-dichloro-6-methylpyrimidine-5-carboxylate

Introduction

CAS No. :	36745-93-4	MDL No. :	MFCD22572319
Formula :	C7H6Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LJPTXNUMWNYLDV-UHFFFAOYSA-N
M.W :	221.04	Pubchem ID :	57531614
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.3
TPSA :	52.08 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.266 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.17 mg/ml ; 0.000768 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0974 mg/ml ; 0.000441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

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