4-(6-Cyano-2-methyl-7-oxo-4,8-dioxa-2,5-diazadec-5-en-3-ylidene)morpholin-4-ium hexafluorophosphate(

Introduction

CAS No. :	1075198-30-9	MDL No. :	MFCD11975052
Formula :	C12H19F6N4O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	428.27	Pubchem ID :	-
Synonyms :		Chemical Name :	4-(6-Cyano-2-methyl-7-oxo-4,8-dioxa-2,5-diazadec-5-en-3-ylidene)morpholin-4-ium hexafluorophosphate(V)

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.11
TPSA :	100.75 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	4.93
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	-0.4
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.0216 mg/ml ; 0.0000504 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.29
Solubility :	0.0022 mg/ml ; 0.00000515 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	19.8 mg/ml ; 0.0462 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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