356058-42-9|2-(2-((4-Fluorobenzyl)thio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)acet

Introduction

CAS No. :	356058-42-9	MDL No. :	MFCD21337366
Formula :	C16H15FN2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DJGRXBDYBUKPOC-UHFFFAOYSA-N
M.W :	334.37	Pubchem ID :	9880779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.13
TPSA :	97.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.135 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0381 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00793 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.11

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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