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

Introduction

CAS No. :	1273666-60-6	MDL No. :	MFCD18648286
Formula :	C11H11BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KYUUBEHTLWUGRP-UHFFFAOYSA-N
M.W :	255.11	Pubchem ID :	60145025
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.49
TPSA :	26.3 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.111 mg/ml ; 0.000435 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.333 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0107 mg/ml ; 0.0000418 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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