198142-65-3 2,7-Dibromospiro[fluorene-9,9'-xanthene]

Introduction

CAS No. :	198142-65-3	MDL No. :	MFCD30342413
Formula :	C25H14Br2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYGGERDBQBUNDY-UHFFFAOYSA-N
M.W :	490.19	Pubchem ID :	85754154
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.22
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.32
Log Po/w (XLOGP3) :	7.66
Log Po/w (WLOGP) :	7.68
Log Po/w (MLOGP) :	6.7
Log Po/w (SILICOS-IT) :	7.48
Consensus Log Po/w :	6.77

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-8.34
Solubility :	0.00000224 mg/ml ; 0.0000000046 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.69
Solubility :	0.00000992 mg/ml ; 0.0000000202 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.48
Solubility :	0.0000000016 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.15

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

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