(R)-2-Chloro-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin-6(5H)-one

Introduction

CAS No. :	755039-55-5	MDL No. :	MFCD10698781
Formula :	C14H19ClN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDOMCFLYXZACAX-SNVBAGLBSA-N
M.W :	294.78	Pubchem ID :	24820413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.14
TPSA :	49.33 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0683 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0617 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0978 mg/ml ; 0.000332 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.26

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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