3,4-Bis(difluoromethoxy)benzaldehyde

Introduction

CAS No. :	127842-54-0	MDL No. :	MFCD08706075
Formula :	C9H6F4O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPHURZAZBKLMQJ-UHFFFAOYSA-N
M.W :	238.14	Pubchem ID :	14509269
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.02
TPSA :	35.53 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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.14 mg/ml ; 0.000589 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0695 mg/ml ; 0.000292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.213 mg/ml ; 0.000895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1760
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
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