4378-61-4 4,10-Dibromonaphtho[7,8,1,2,3-nopqr]tetraphene-6,12-dione

Introduction

CAS No. :	4378-61-4	MDL No. :	MFCD00059495
Formula :	C22H8Br2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTENFZMEHKCNMD-UHFFFAOYSA-N
M.W :	464.11	Pubchem ID :	78084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.59
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	6.45
Log Po/w (WLOGP) :	5.96
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	7.61
Consensus Log Po/w :	5.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.41
Solubility :	0.0000182 mg/ml ; 0.0000000392 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.96
Solubility :	0.0000507 mg/ml ; 0.000000109 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.46
Solubility :	0.0000000159 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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