2-(4-Oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-3-yl)acetic acid

Introduction

CAS No. :	371206-03-0	MDL No. :	MFCD02730276
Formula :	C11H10N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AJFLJXYYNKLLSC-UHFFFAOYSA-N
M.W :	250.27	Pubchem ID :	1566522
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.35
TPSA :	100.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	1.01 mg/ml ; 0.00403 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.326 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.27 mg/ml ; 0.00509 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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