2-Bromo-5-(trifluoromethyl)phenylhydrazine hydrochloride

Introduction

CAS No. :	529512-78-5	MDL No. :	MFCD03094412
Formula :	C7H7BrClF3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAEDGRVAFKSCMX-UHFFFAOYSA-N
M.W :	291.50	Pubchem ID :	2773418
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.32
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0252 mg/ml ; 0.0000866 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.02
Solubility :	0.0276 mg/ml ; 0.0000947 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0428 mg/ml ; 0.000147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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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