2-Oxo-2-(4-phenoxyphenyl)acetaldehyde hydrate

Introduction

CAS No. :	92254-55-2	MDL No. :	MFCD08705866
Formula :	C14H12O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AVDIBXWPGWASQM-UHFFFAOYSA-N
M.W :	244.24	Pubchem ID :	21158021
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.4
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0571 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0229 mg/ml ; 0.0000937 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00674 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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