N,N,N',N'-Tetramethyl-O-(N-succinimidyl)uronium Hexafluorophosphate

Introduction

CAS No. :	265651-18-1	MDL No. :	MFCD01863753
Formula :	C9H16F6N3O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STWZCCVNXFLDDD-UHFFFAOYSA-N
M.W :	359.21	Pubchem ID :	16211151
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.48
TPSA :	74.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	5.35
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	-2.21
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0489 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (Ali) :	-4.41
Solubility :	0.0141 mg/ml ; 0.0000393 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	133.0 mg/ml ; 0.369 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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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