2-Bromo-5-methoxycyclohexa-2,5-diene-1,4-dione

Introduction

CAS No. :	23030-65-1	MDL No. :	MFCD18452273
Formula :	C7H5BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNEPNZYQQQVSNM-UHFFFAOYSA-N
M.W :	217.02	Pubchem ID :	360922
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.06
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	0.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.29 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	5.28 mg/ml ; 0.0243 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	3.33 mg/ml ; 0.0153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

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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