2-Ethoxy-4-formylphenyl isobutyrate

Introduction

CAS No. :	188417-26-7	MDL No. :	MFCD02815443
Formula :	C10H9NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTCQMCOBMIXUCG-UHFFFAOYSA-N
M.W :	236.26	Pubchem ID :	673160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.24
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.457 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.15 mg/ml ; 0.000634 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0945 mg/ml ; 0.0004 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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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