36082-50-5|5-Bromo-2,4-dichloropyrimidine

Introduction

CAS No. :	36082-50-5	MDL No. :	MFCD00127818
Formula :	C4HBrCl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIKXIUWKPGWBBF-UHFFFAOYSA-N
M.W :	227.87	Pubchem ID :	289973
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	39.75
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0684 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.218 mg/ml ; 0.000957 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0411 mg/ml ; 0.00018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338-P310	UN#:	2923
Hazard Statements:	H301+H311+H331-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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