3-Bromo-9,10-phenanthrenedione

Introduction

CAS No. :	13292-05-2	MDL No. :	MFCD18072876
Formula :	C14H7BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OFVPOKPVPJPQAY-UHFFFAOYSA-N
M.W :	287.11	Pubchem ID :	10957115
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.24
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0196 mg/ml ; 0.0000684 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.6
Solubility :	0.0723 mg/ml ; 0.000252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.09
Solubility :	0.000234 mg/ml ; 0.000000815 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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