4-Fluoro-2-((4-methoxyphenyl)ethynyl)benzaldehyde

Introduction

CAS No. :	1322091-24-6	MDL No. :	MFCD28359717
Formula :	C16H11FO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	POTGGJSRXKXQNL-UHFFFAOYSA-N
M.W :	254.26	Pubchem ID :	121226439
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.7
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	4.52
Consensus Log Po/w :	3.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0289 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.049 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00112 mg/ml ; 0.0000044 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

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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