(S)-1-(4-Bromophenyl)-N-methylethanamine hydrochloride

Introduction

CAS No. :	1810074-73-7	MDL No. :	MFCD28977502
Formula :	C9H13BrClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VAXYPWCMBWZLQT-FJXQXJEOSA-N
M.W :	250.56	Pubchem ID :	91844853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.49
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0581 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.197 mg/ml ; 0.000788 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0185 mg/ml ; 0.000074 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.7

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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