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

Introduction

CAS No. :	1111237-76-3	MDL No. :	MFCD16249868
Formula :	C7H5BrClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGBXHIJPFPEGBV-UHFFFAOYSA-N
M.W :	246.49	Pubchem ID :	59442280
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 :	1.0
Molar Refractivity :	51.56
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0569 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.14 mg/ml ; 0.000567 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.00981 mg/ml ; 0.0000398 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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