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

Introduction

CAS No. :	1100318-96-4	MDL No. :	MFCD17016136
Formula :	C6H4IN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UEUGYIMGLFJGGX-UHFFFAOYSA-N
M.W :	245.02	Pubchem ID :	57870804
Synonyms :

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 :	46.61
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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.326 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	3.67 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0784 mg/ml ; 0.00032 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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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