5-Bromo-2,3-dihydro-1H-indene

Introduction

CAS No. :	6134-54-9	MDL No. :	MFCD09842508
Formula :	C9H9Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UMEFRXDFDVRHMJ-UHFFFAOYSA-N
M.W :	197.07	Pubchem ID :	267139
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.77
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0443 mg/ml ; 0.000225 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.164 mg/ml ; 0.000833 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0163 mg/ml ; 0.0000826 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	3
Precautionary Statements:	P273-P280-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H318-H351-H411	Packing Group:	Ⅲ
GHS Pictogram:

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