2-Amino-4,5-bis((4-methoxybenzyl)oxy)benzoic acid

Introduction

CAS No. :	1609073-29-1	MDL No. :	MFCD27998185
Formula :	C23H23NO6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PKDLSLPWUAYHIZ-UHFFFAOYSA-N
M.W :	409.43	Pubchem ID :	76853887
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.75
TPSA :	100.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	3.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.00555 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.0
Solubility :	0.000405 mg/ml ; 0.00000099 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.91
Solubility :	0.0000508 mg/ml ; 0.000000124 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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