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

Introduction

CAS No. :	889877-77-4	MDL No. :	MFCD16620521
Formula :	C11H15ClN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZKCDOWKVNPXCW-MRVPVSSYSA-N
M.W :	254.72	Pubchem ID :	11572412
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.74
TPSA :	58.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.245 mg/ml ; 0.000963 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.165 mg/ml ; 0.000646 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0832 mg/ml ; 0.000327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.04

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

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