5-(4-(Diisobutylamino)-3-nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

Introduction

CAS No. :	312271-03-7	MDL No. :	MFCD00469459
Formula :	C19H24N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWEKPQUKWLNUKX-UHFFFAOYSA-N
M.W :	404.48	Pubchem ID :	2883762
Synonyms :	Mad2 Inhibitor-1	Chemical Name :	5-(4-(Diisobutylamino)-3-nitrobenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.34
TPSA :	139.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	4.17
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.00862 mg/ml ; 0.0000213 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.8
Solubility :	0.0000634 mg/ml ; 0.000000157 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.0102 mg/ml ; 0.0000251 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	5.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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