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

Introduction

CAS No. :	175791-53-4	MDL No. :	MFCD13189362
Formula :	C6H4IN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IZYCEYOIUVOAQW-UHFFFAOYSA-N
M.W :	245.02	Pubchem ID :	10610336
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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.346 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	4.03 mg/ml ; 0.0165 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 :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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