3,4-Dibenzyloxybenzaldehyde

Introduction

CAS No. :	5447-02-9	MDL No. :	MFCD00004776
Formula :	C21H18O3	Boiling Point :	No data available
Linear Structure Formula :	(C6H5CH2O)2C6H3CHO	InChI Key :	XDDLXZHBWVFPRG-UHFFFAOYSA-N
M.W :	318.37	Pubchem ID :	79526
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.79
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	3.43
Log Po/w (SILICOS-IT) :	5.1
Consensus Log Po/w :	4.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.00879 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.67
Solubility :	0.00687 mg/ml ; 0.0000216 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.65
Solubility :	0.00000713 mg/ml ; 0.0000000224 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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