N-(5-Iodo-4-oxo-7-tosyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)pivalamide

Introduction

CAS No. :	2097938-60-6	MDL No. :	MFCD31540384
Formula :	C18H19IN4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBXYNNAUBFKGTQ-UHFFFAOYSA-N
M.W :	514.34	Pubchem ID :	137221711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.28
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	115.58
TPSA :	122.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.83

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.00517 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.00287 mg/ml ; 0.00000558 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.42
Solubility :	0.000197 mg/ml ; 0.000000384 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.48

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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