N-(6-Cyano-2-methyl-7-oxo-4,8-dioxa-2,5-diazadec-5-en-3-ylidene)-N-methylmethanaminium hexafluoropho

Introduction

CAS No. :	333717-40-1	MDL No. :	MFCD01862832
Formula :	C10H17F6N4O3P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	386.23	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	6
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.91
TPSA :	99.59 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	6.11
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	-1.56
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00515 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.64
Solubility :	0.0000876 mg/ml ; 0.000000227 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	52.1 mg/ml ; 0.135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.51

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312	UN#:
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:
GHS Pictogram:

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