4-Bromo-7-hydroxy-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	81945-13-3	MDL No. :	MFCD00463881
Formula :	C9H7BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZTWBCFVYMDBPPD-UHFFFAOYSA-N
M.W :	227.06	Pubchem ID :	3718050
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.21
TPSA :	37.3 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.135 mg/ml ; 0.000597 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.237 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0902 mg/ml ; 0.000397 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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