4-Benzyloxy-3-ethoxybenzaldehyde

Introduction

CAS No. :	60186-33-6	MDL No. :	MFCD00615145
Formula :	C16H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCOFQZRLIYPMNJ-UHFFFAOYSA-N
M.W :	256.30	Pubchem ID :	561364
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.11
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0876 mg/ml ; 0.000342 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0748 mg/ml ; 0.000292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.000731 mg/ml ; 0.00000285 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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