5-Bromo-3-(tert-butyl)-2-hydroxybenzaldehyde

Introduction

CAS No. :	153759-58-1	MDL No. :	MFCD00456060
Formula :	C11H13BrO2	Boiling Point :	No data available
Linear Structure Formula :	(C4H9)BrC6H2(OH)CHO	InChI Key :	DTEMRMZXDSDCPQ-UHFFFAOYSA-N
M.W :	257.12	Pubchem ID :	797006
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.82
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0204 mg/ml ; 0.0000792 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.00971 mg/ml ; 0.0000378 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0374 mg/ml ; 0.000146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine