5-Bromo-3,3-dimethyl-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	67159-85-7	MDL No. :	MFCD27927273
Formula :	C11H11BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MVIGYOCYIUJCGE-UHFFFAOYSA-N
M.W :	239.11	Pubchem ID :	12441782
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.69
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0478 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.131 mg/ml ; 0.000548 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00437 mg/ml ; 0.0000183 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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