4-Chloro-7-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine

Introduction

CAS No. :	213745-17-6	MDL No. :	MFCD09909354
Formula :	C11H11ClIN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SZBOWPMFRHBAES-UHFFFAOYSA-N
M.W :	347.58	Pubchem ID :	19597434
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.63
TPSA :	30.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.0113 mg/ml ; 0.0000326 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.72
Solubility :	0.0656 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0139 mg/ml ; 0.0000399 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

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

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