6-Benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7(6H)-one

Introduction

CAS No. :	1207368-82-8	MDL No. :	MFCD23704678
Formula :	C13H9Cl2N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RIQWFOVEZFDBBP-UHFFFAOYSA-N
M.W :	294.14	Pubchem ID :	59239440
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.4
TPSA :	46.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0391 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.072 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.000784 mg/ml ; 0.00000267 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

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

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