5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

Introduction

CAS No. :	22276-95-5	MDL No. :	MFCD09702029
Formula :	C6H3BrClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OXLMTRZWMHIZBY-UHFFFAOYSA-N
M.W :	232.47	Pubchem ID :	5380710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.6
TPSA :	41.57 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.104 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.343 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0225 mg/ml ; 0.0000968 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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