5-Iodo-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Introduction

CAS No. :	862729-13-3	MDL No. :	MFCD21603870
Formula :	C7H7IN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNFSLRASQZPDFQ-UHFFFAOYSA-N
M.W :	274.06	Pubchem ID :	59424180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.91
TPSA :	56.73 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.581 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (Ali) :	-1.7
Solubility :	5.5 mg/ml ; 0.0201 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.558 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

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

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