Tetramethylrhodamine Ethyl Ester Perchlorate

Introduction

CAS No. :	115532-52-0	MDL No. :	MFCD00467973
Formula :	C26H27ClN2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBAOBNBFGNQAEJ-UHFFFAOYSA-M
M.W :	514.95	Pubchem ID :	2762682
Synonyms :	Tetramethylrhodamine ethyl ester perchlorate;Tetramethylrhodamine ethyl ester (perchlorate);TMR ethyl ester	Chemical Name :	Tetramethylrhodamine Ethyl Ester Perchlorate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	136.66
TPSA :	120.19 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) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.49
Log Po/w (WLOGP) :	6.06
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.14
Solubility :	0.0000376 mg/ml ; 0.000000073 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.81
Solubility :	0.000000798 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.36
Solubility :	0.00000227 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.85

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

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