4-Ethoxy-3-methoxybenzaldehyde

Introduction

CAS No. :	120-25-2	MDL No. :	MFCD00016614
Formula :	C10H12O3	Boiling Point :	No data available
Linear Structure Formula :	C6H3(OCH3)(OCH2CH3)CHO	InChI Key :	BERFDQAMXIBOHM-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	67116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.62
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.56 mg/ml ; 0.00868 mol/l
Class :	Soluble
Log S (Ali) :	-1.99
Solubility :	1.85 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.178 mg/ml ; 0.000989 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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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