N-(4-(sec-Butyl)phenyl)-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide

Introduction

CAS No. :	332117-28-9	MDL No. :	MFCD01993436
Formula :	C19H23N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUTUWJYMCADJHD-UHFFFAOYSA-N
M.W :	369.42	Pubchem ID :	2873523
Synonyms :	TCS 5861528	Chemical Name :	N-(4-(sec-Butyl)phenyl)-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.37
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.26
TPSA :	90.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.106 mg/ml ; 0.000286 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0636 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0155 mg/ml ; 0.0000421 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

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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