8-Bromo-2,3,4,5-tetrahydro-1H-benzo[b]azepine

Introduction

CAS No. :	205584-61-8	MDL No. :	MFCD09026499
Formula :	C10H12BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVWMQZXXXWEDOY-UHFFFAOYSA-N
M.W :	226.11	Pubchem ID :	16244474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.85
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0428 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.119 mg/ml ; 0.000525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.00866 mg/ml ; 0.0000383 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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