O-(5-Norbornene-2,3-dicarboximido)-N,N,N',N'-tetramethyluronium Hexafluorophosphate

Introduction

CAS No. :	208462-94-6	MDL No. :	MFCD08274617
Formula :	C14H20F6N3O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GOTDTGXRAJEDHP-UHFFFAOYSA-N
M.W :	423.29	Pubchem ID :	51341385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.81
TPSA :	74.52 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	6.01
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	-2.12
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00455 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.00114 mg/ml ; 0.0000027 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	163.0 mg/ml ; 0.385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P362	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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