4-Chloro-7H-pyrrolo[2,3-d]pyrimidine

Introduction

CAS No. :	3680-69-1	MDL No. :	MFCD01686865
Formula :	C6H4ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPTCCCTWWAUJRK-UHFFFAOYSA-N
M.W :	153.57	Pubchem ID :	5356682
Synonyms :	4-Chloro-7H-pyrrolo[2,3-d]pyrimidine	Chemical Name :	4-Chloro-7H-pyrrolo[2,3-d]pyrimidine

Physicochemical Properties

Num. heavy atoms :	10
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 :	38.9
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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.51 mg/ml ; 0.00332 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	1.21 mg/ml ; 0.00785 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.112 mg/ml ; 0.000728 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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