4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

Introduction

CAS No. :	186519-92-6	MDL No. :	MFCD11518908
Formula :	C7H4ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LRWDLEGXXQAORM-UHFFFAOYSA-N
M.W :	197.58	Pubchem ID :	22460866
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.86
TPSA :	78.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.15 mg/ml ; 0.00581 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.785 mg/ml ; 0.00397 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.579 mg/ml ; 0.00293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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