6-Bromo-4,4-dimethyl-3,4-dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	98453-60-2	MDL No. :	MFCD22041940
Formula :	C12H13BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWRLTYBJEKHTJG-UHFFFAOYSA-N
M.W :	253.14	Pubchem ID :	11831935
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.49
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) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.026 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0587 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00245 mg/ml ; 0.00000966 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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