4-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-3-(benzoylthio)pent-3-en-1-yl benzoate

Introduction

CAS No. :	299-88-7	MDL No. :	MFCD00867787
Formula :	C26H26N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	490.57	Pubchem ID :	-
Synonyms :	Bentiamine	Chemical Name :	4-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-3-(benzoylthio)pent-3-en-1-yl benzoate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	136.33
TPSA :	140.78 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	4.23
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	3.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.00624 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.5
Solubility :	0.000154 mg/ml ; 0.000000314 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.27
Solubility :	0.0000262 mg/ml ; 0.0000000535 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.13

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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