Ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate

Introduction

CAS No. :	179688-27-8	MDL No. :	MFCD11618122
Formula :	C15H23NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZOWMIHUDJVXBH-UHFFFAOYSA-N
M.W :	313.35	Pubchem ID :	11347513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.31
TPSA :	89.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.55 mg/ml ; 0.00496 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.223 mg/ml ; 0.000712 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0435 mg/ml ; 0.000139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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