3-Benzyloxy-4-methoxybenzaldehyde

Introduction

CAS No. :	6346-05-0	MDL No. :	MFCD00003386
Formula :	C15H14O3	Boiling Point :	-
Linear Structure Formula :	(CH3O)(C7H7O)C6H3COH	InChI Key :	VQVQZFHUXRSRBZ-UHFFFAOYSA-N
M.W :	242.27	Pubchem ID :	80671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.3
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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.148 mg/ml ; 0.000613 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.188 mg/ml ; 0.000777 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00175 mg/ml ; 0.00000721 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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