(4-Bromo-2,3-difluorophenyl)methanamine hydrochloride

Introduction

CAS No. :	1980086-47-2	MDL No. :	MFCD12546123
Formula :	C7H7BrClF2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLPDOYCVDFSKKB-UHFFFAOYSA-N
M.W :	258.49	Pubchem ID :	122361007
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.7
TPSA :	26.02 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.129 mg/ml ; 0.000498 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.565 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0356 mg/ml ; 0.000138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.63

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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