3,6-Dibromo-2,7-diiodophenanthrene-9,10-dione

Introduction

CAS No. :	887127-69-7	MDL No. :	MFCD30342486
Formula :	C14H4Br2I2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TXQPVDMDSYXZQK-UHFFFAOYSA-N
M.W :	617.80	Pubchem ID :	121596123
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
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 :	101.37
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	5.3
Log Po/w (WLOGP) :	5.47
Log Po/w (MLOGP) :	4.6
Log Po/w (SILICOS-IT) :	6.77
Consensus Log Po/w :	4.97

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.45
Solubility :	0.0000218 mg/ml ; 0.0000000352 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.77
Solubility :	0.00105 mg/ml ; 0.00000171 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.52
Solubility :	0.00000186 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.72

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

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