4-Nitro-3-(trifluoromethyl)benzaldehyde

Introduction

CAS No. :	101066-57-3	MDL No. :	MFCD13185770
Formula :	C8H4F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLLHNXOKFCMSQR-UHFFFAOYSA-N
M.W :	219.12	Pubchem ID :	54370471
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.65
TPSA :	62.89 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.582 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.23 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.526 mg/ml ; 0.0024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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