(R)-1-(3-Bromophenyl)ethanamine

Introduction

CAS No. :	176707-77-0	MDL No. :	MFCD00671637
Formula :	C8H10BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIBZHYLTOAGURM-ZCFIWIBFSA-N
M.W :	200.08	Pubchem ID :	22831503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.62
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.248 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.656 mg/ml ; 0.00328 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0934 mg/ml ; 0.000467 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H302-H314-H317-H411	Packing Group:	Ⅱ
GHS Pictogram:

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