2-(p-Tolylethynyl)benzaldehyde

Introduction

CAS No. :	189008-33-1	MDL No. :	MFCD09030315
Formula :	C16H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBXZJUGIVVHLBD-UHFFFAOYSA-N
M.W :	220.27	Pubchem ID :	10489111
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.22
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	4.28
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.00965 mg/ml ; 0.0000438 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.35
Solubility :	0.00982 mg/ml ; 0.0000446 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00101 mg/ml ; 0.00000457 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.55

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

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