2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Introduction

CAS No. :	69205-79-4	MDL No. :	MFCD13178502
Formula :	C7H5N5O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FMKSMYDYKXQYRV-UHFFFAOYSA-N
M.W :	175.15	Pubchem ID :	135446206
Synonyms :		Chemical Name :	2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.83
TPSA :	111.35 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 :	No
Log Kp (skin permeation) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	-1.04
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	28.9 mg/ml ; 0.165 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	27.1 mg/ml ; 0.155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.18 mg/ml ; 0.00676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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