137281-08-4|N-(4-Oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-yl)pivalamide

Introduction

CAS No. :	137281-08-4	MDL No. :	MFCD11109810
Formula :	C11H14N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LEGZZSRPJRCXSF-UHFFFAOYSA-N
M.W :	234.25	Pubchem ID :	135512721
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	65.19
TPSA :	90.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.29 mg/ml ; 0.00979 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.13 mg/ml ; 0.00483 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0508 mg/ml ; 0.000217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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