165534-43-0 Diethyl (4-oxobenzo[d][1,2,3]triazin-3(4H)-yl) phosphate

Introduction

CAS No. :	165534-43-0	MDL No. :	MFCD01236967
Formula :	C11H14N3O5P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AJDPNPAGZMZOMN-UHFFFAOYSA-N
M.W :	299.22	Pubchem ID :	4293995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.5
TPSA :	102.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.38 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.474 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.422 mg/ml ; 0.00141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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