2-Hydroxy-5-(trifluoromethoxy)benzaldehyde

Introduction

CAS No. :	93249-62-8	MDL No. :	MFCD00075249
Formula :	C8H5F3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WQUZBERVMUEJTD-UHFFFAOYSA-N
M.W :	206.12	Pubchem ID :	1268058
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.54
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.584 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.424 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.813 mg/ml ; 0.00394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	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