2,4-Dichloro-5-(iodomethyl)pyrimidine

Introduction

CAS No. :	7627-44-3	MDL No. :	MFCD12827832
Formula :	C5H3Cl2IN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NEIMQFSSWKAYTR-UHFFFAOYSA-N
M.W :	288.90	Pubchem ID :	21939352
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.98
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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0302 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.132 mg/ml ; 0.000456 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0169 mg/ml ; 0.0000585 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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