3-Bromo-5-(trifluoromethyl)pyridine

Introduction

CAS No. :	436799-33-6	MDL No. :	MFCD04972700
Formula :	C6H3BrF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEDHNDVPKRVQPN-UHFFFAOYSA-N
M.W :	225.99	Pubchem ID :	11127991
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.94
TPSA :	12.89 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.176 mg/ml ; 0.000777 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	1.02 mg/ml ; 0.00453 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0383 mg/ml ; 0.000169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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