3-(Ethoxy-d5)-4-hydroxybenzaldehyde

Introduction

CAS No. :	121-32-4	MDL No. :	MFCD00006944
Formula :	C9H10O3	Boiling Point :	-
Linear Structure Formula :	C6H3CHO(OH)OCH2CH3	InChI Key :	CBOQJANXLMLOSS-UHFFFAOYSA-N
M.W :	166.17	Pubchem ID :	8467
Synonyms :		Chemical Name :	3-(Ethoxy-d5)-4-hydroxybenzaldehyde

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.15
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.52 mg/ml ; 0.00917 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.13 mg/ml ; 0.00679 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.842 mg/ml ; 0.00507 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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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