4,6-Dichloro-5-iodo-2-methylpyrimidine

Introduction

CAS No. :	111079-21-1	MDL No. :	MFCD21743354
Formula :	C5H3Cl2IN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ISBJSJIFFXXZQH-UHFFFAOYSA-N
M.W :	288.90	Pubchem ID :	13636520
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.73
TPSA :	25.78 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0241 mg/ml ; 0.0000834 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.39
Solubility :	0.117 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.0176 mg/ml ; 0.0000608 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

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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