5-Bromo-3-(trifluoromethyl)picolinaldehyde

Introduction

CAS No. :	1227489-83-9	MDL No. :	MFCD16606468
Formula :	C7H3BrF3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ORYNYDHLVBQOAJ-UHFFFAOYSA-N
M.W :	254.00	Pubchem ID :	70700825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.33
TPSA :	29.96 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.241 mg/ml ; 0.000948 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.833 mg/ml ; 0.00328 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0487 mg/ml ; 0.000192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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