136849-72-4 N-(6-cyano-2-methyl-7-oxo-4,8-dioxa-2,5-diazadec-5-en-3-ylidene)-N-methylmethanaminium t

Introduction

CAS No. :	136849-72-4	MDL No. :	MFCD00192127
Formula :	C10H17BF4N4O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	328.07	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.64
TPSA :	77.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.104 mg/ml ; 0.000316 mol/l
Class :	Soluble
Log S (Ali) :	-4.52
Solubility :	0.00994 mg/ml ; 0.0000303 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	17.6 mg/ml ; 0.0536 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.34

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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