4-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

Introduction

CAS No. :	1112209-14-9	MDL No. :	MFCD18731013
Formula :	C13H16BClO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZTFQWMIMWQKYTL-UHFFFAOYSA-N
M.W :	266.53	Pubchem ID :	74789452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.32
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0848 mg/ml ; 0.000318 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.104 mg/ml ; 0.000389 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00729 mg/ml ; 0.0000274 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

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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