2-Chloro-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

Introduction

CAS No. :	1211443-58-1	MDL No. :	MFCD29041989
Formula :	C12H12ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LXCZVGKSFJMLRO-UHFFFAOYSA-N
M.W :	265.70	Pubchem ID :	58315427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.87
TPSA :	68.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
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) :	2.14
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.113 mg/ml ; 0.000427 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0545 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.365 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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