3,5-Bis(trifluoromethyl)benzaldehyde

Introduction

CAS No. :	401-95-6	MDL No. :	MFCD00010206
Formula :	C9H4F6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDWLIXZSDPXYDR-UHFFFAOYSA-N
M.W :	242.12	Pubchem ID :	136247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.83
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	5.84
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	4.09
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0423 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0421 mg/ml ; 0.000174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0182 mg/ml ; 0.000075 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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