128055-74-3 2,2',7,7'-Tetrabromo-9,9'-spirobifluorene

Introduction

CAS No. :	128055-74-3	MDL No. :	MFCD08704220
Formula :	C25H12Br4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MASXXNUEJVMYML-UHFFFAOYSA-N
M.W :	631.98	Pubchem ID :	371282
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	133.54
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.95
Log Po/w (XLOGP3) :	9.14
Log Po/w (WLOGP) :	9.08
Log Po/w (MLOGP) :	8.34
Log Po/w (SILICOS-IT) :	9.22
Consensus Log Po/w :	8.15

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.13
Solubility :	0.000000047 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-9.04
Solubility :	0.000000582 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-13.26
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.75

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

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