(E)-(((1-Cyano-2-ethoxy-2-oxoethylidene)amino)oxy)tri(pyrrolidin-1-yl)phosphonium hexafluorophosphat

Introduction

CAS No. :	153433-21-7	MDL No. :	MFCD18643381
Formula :	C17H29F6N5O3P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	527.38	Pubchem ID :	-
Synonyms :		Chemical Name :	(E)-(((1-Cyano-2-ethoxy-2-oxoethylidene)amino)oxy)tri(pyrrolidin-1-yl)phosphonium hexafluorophosphate(V)

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	8
Num. H-bond acceptors :	14.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.33
TPSA :	108.58 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 :	Yes
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.39
Log Po/w (WLOGP) :	7.17
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	3.13

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.61
Solubility :	0.00013 mg/ml ; 0.000000247 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.46
Solubility :	0.00000182 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	11.3 mg/ml ; 0.0215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.35

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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