1186603-47-3 5-Chloro-2-(phenylethynyl)benzaldehyde

Introduction

CAS No. :	1186603-47-3	MDL No. :	MFCD28359712
Formula :	C15H9ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXSGNDDPFCKTOS-UHFFFAOYSA-N
M.W :	240.68	Pubchem ID :	46901291
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.26
TPSA :	17.07 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) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	3.96
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.0113 mg/ml ; 0.000047 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.09
Solubility :	0.0195 mg/ml ; 0.000081 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.000651 mg/ml ; 0.0000027 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.5

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

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