2-Amino-4-(benzyloxy)-5-methoxybenzoic acid

Introduction

CAS No. :	155666-33-4	MDL No. :	MFCD04114355
Formula :	C15H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYJFMVXMHCGPSW-UHFFFAOYSA-N
M.W :	273.28	Pubchem ID :	10967675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.28
TPSA :	81.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.112 mg/ml ; 0.00041 mol/l
Class :	Soluble
Log S (Ali) :	-4.13
Solubility :	0.0201 mg/ml ; 0.0000737 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0172 mg/ml ; 0.0000628 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

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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