2,7-Dichlorodihydrofluorescein diacetate

Introduction

CAS No. :	4091-99-0	MDL No. :	MFCD00128955
Formula :	C24H16Cl2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXEZTIWVRVSYOK-UHFFFAOYSA-N
M.W :	487.29	Pubchem ID :	77718
Synonyms :	DCFH-DA;2',7'-Dichlorodihydrofluorescein diacetate;DCFH;2,7-Dichlorodihydrofluorescein diacetate	Chemical Name :	2,7-Dichlorodihydrofluorescein diacetate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.43
TPSA :	99.13 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	5.19
Log Po/w (WLOGP) :	5.83
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	5.37
Consensus Log Po/w :	4.87

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.14
Solubility :	0.000354 mg/ml ; 0.000000727 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.02
Solubility :	0.0000467 mg/ml ; 0.0000000958 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.81
Solubility :	0.00000758 mg/ml ; 0.0000000156 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.89

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

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