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

Introduction

CAS No. :	1266343-30-9	MDL No. :	MFCD14635647
Formula :	C7H5BrClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QGPYXNYRUAFOHC-UHFFFAOYSA-N
M.W :	246.49	Pubchem ID :	66545160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.5
TPSA :	30.71 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.2

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 :	0.109 mg/ml ; 0.000443 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.692 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0657 mg/ml ; 0.000267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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