(2-Bromo-4-(trifluoromethyl)phenyl)methanamine

Introduction

CAS No. :	1001109-50-7	MDL No. :	MFCD13185400
Formula :	C8H7BrF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DMFTZOQOLDWTPA-UHFFFAOYSA-N
M.W :	254.05	Pubchem ID :	91755691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.82
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.97

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 :	0.199 mg/ml ; 0.000785 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.739 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0166 mg/ml ; 0.0000652 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.58

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

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