2-(7-(1-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)hepta-1

Introduction

CAS No. :	477908-53-5	MDL No. :	MFCD28968779
Formula :	C39H45N3O10S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	779.92	Pubchem ID :	-
Synonyms :	Sulfo-Cyanine7 Succinimidyl Ester;Cy7 NHS Ester;N-hydroxysuccinimidyl Ester Cy7	Chemical Name :	2-(7-(1-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)hepta-1,3,5-trien-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

Physicochemical Properties

Num. heavy atoms :	54
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	15
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	215.08
TPSA :	198.26 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.2
Log Po/w (XLOGP3) :	4.73
Log Po/w (WLOGP) :	6.77
Log Po/w (MLOGP) :	4.7
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	3.89

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-6.83
Solubility :	0.000115 mg/ml ; 0.000000148 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.62
Solubility :	0.00000186 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.08
Solubility :	0.00000655 mg/ml ; 0.0000000084 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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