2,4,5,6-Tetrachloropyrimidine

Introduction

CAS No. :	1780-40-1	MDL No. :	MFCD00006062
Formula :	C4Cl4N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVBHCMNXRKOJRH-UHFFFAOYSA-N
M.W :	217.87	Pubchem ID :	15690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.07
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) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	2.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0232 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0249 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0164 mg/ml ; 0.0000752 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310+P330-P305+P351+P338-P312	UN#:	2811
Hazard Statements:	H301+H311-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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