Methyl 2,5,6-trichloropyrimidine-4-carboxylate

Introduction

CAS No. :	89284-85-5	MDL No. :	MFCD12025876
Formula :	C6H3Cl3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVFOOGACHSHHSX-UHFFFAOYSA-N
M.W :	241.46	Pubchem ID :	248061
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.34
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0964 mg/ml ; 0.000399 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0487 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0629 mg/ml ; 0.000261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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