N-(7-(Methylsulfonamido)-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide

Introduction

CAS No. :	123663-49-0	MDL No. :	MFCD00882374
Formula :	C17H14N2O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANMATWQYLIFGOK-UHFFFAOYSA-N
M.W :	374.37	Pubchem ID :	124246
Synonyms :	T614;IGU;N7methanesulfonamido4oxo6(phenoxy)chromen3ylformamide	Chemical Name :	N-(7-(Methylsulfonamido)-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.16
TPSA :	123.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.279 mg/ml ; 0.000745 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0877 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.00025 mg/ml ; 0.000000667 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P405	UN#:	N/A
Hazard Statements:	H361	Packing Group:	N/A
GHS Pictogram:

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