5-Bromo-2-(trifluoromethyl)isonicotinonitrile

Introduction

CAS No. :	1070892-04-4	MDL No. :	MFCD18261445
Formula :	C7H2BrF3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XBGQKEABZCTRRT-UHFFFAOYSA-N
M.W :	251.00	Pubchem ID :	56973315
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.65
TPSA :	36.68 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.226 mg/ml ; 0.000901 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.655 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.035 mg/ml ; 0.00014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.92

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

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