6-Phenyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diol

Introduction

CAS No. :	34771-39-6	MDL No. :	MFCD17011878
Formula :	C12H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHQYZHCVGVXICO-UHFFFAOYSA-N
M.W :	227.22	Pubchem ID :	10537274
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.37
TPSA :	82.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.172 mg/ml ; 0.000757 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0924 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0278 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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

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