4-Phenoxybenzaldehyde

Introduction

CAS No. :	67-36-7	MDL No. :	MFCD00003383
Formula :	C13H10O2	Boiling Point :	No data available
Linear Structure Formula :	OCH(C6H4)O(C6H5)	InChI Key :	QWLHJVDRPZNVBS-UHFFFAOYSA-N
M.W :	198.22	Pubchem ID :	66139
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.35
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	2.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0795 mg/ml ; 0.000401 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.102 mg/ml ; 0.000514 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00489 mg/ml ; 0.0000247 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

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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