2-(4-(4,9-Diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)phenyl)-N-(phenylsulfonyl)acetamide

Introduction

CAS No. :	439288-66-1	MDL No. :	MFCD12912327
Formula :	C30H28N2O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	544.62	Pubchem ID :	-
Synonyms :	GW 627368X	Chemical Name :	2-(4-(4,9-Diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)phenyl)-N-(phenylsulfonyl)acetamide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.2
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	152.03
TPSA :	110.39 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	4.78
Log Po/w (WLOGP) :	5.39
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.99
Solubility :	0.000563 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.83
Solubility :	0.0000806 mg/ml ; 0.000000148 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.05
Solubility :	0.0000000489 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.68

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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