2-Nitro-5-(trifluoromethyl)benzaldehyde

Introduction

CAS No. :	1176723-57-1	MDL No. :	MFCD13185768
Formula :	C8H4F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWFTUORCGNGELH-UHFFFAOYSA-N
M.W :	219.12	Pubchem ID :	21551747
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.07 mg/ml ; 0.00489 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.628 mg/ml ; 0.00287 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 :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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