4-((3,4-Dichlorobenzyl)oxy)benzaldehyde

Introduction

CAS No. :	66742-56-1	MDL No. :	MFCD00173652
Formula :	C14H10Cl2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBSVCXCLEDNCTC-UHFFFAOYSA-N
M.W :	281.13	Pubchem ID :	735861
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.83
TPSA :	26.3 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 :	No
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	4.55
Log Po/w (WLOGP) :	4.23
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	4.82
Consensus Log Po/w :	4.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00589 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00421 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.24
Solubility :	0.000163 mg/ml ; 0.000000579 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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