2-Methyl-1H-pyrrolo[2,3-d]pyrimidin-4(7H)-one

Introduction

CAS No. :	89792-11-0	MDL No. :	MFCD11707375
Formula :	C7H7N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZFUQHMCXUYLASE-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	135500331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.68
TPSA :	61.54 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	8.38 mg/ml ; 0.0562 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	33.7 mg/ml ; 0.226 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.229 mg/ml ; 0.00154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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

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