2-(2-Ethyl-3,5-dihydroxy-6-(3-methoxy-4-(2-morpholinoethoxy)benzoyl)phenyl)-N,N-bis(2-methoxyethyl)a

Introduction

CAS No. :	819812-04-9	MDL No. :	MFCD21609267
Formula :	C30H42N2O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFUXSYAXEKYYMB-UHFFFAOYSA-N
M.W :	574.66	Pubchem ID :	23116322
Synonyms :		Chemical Name :	2-(2-Ethyl-3,5-dihydroxy-6-(3-methoxy-4-(2-morpholinoethoxy)benzoyl)phenyl)-N,N-bis(2-methoxyethyl)acetamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.53
Num. rotatable bonds :	17
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	156.82
TPSA :	127.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.11
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	2.54

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0415 mg/ml ; 0.0000721 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.93
Solubility :	0.00673 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.67
Solubility :	0.000124 mg/ml ; 0.000000216 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.56

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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