4-Phenyl-3H-1,2,4-triazole-3,5(4H)-dione

Introduction

CAS No. :	4233-33-4	MDL No. :	MFCD00003148
Formula :	C8H5N3O2	Boiling Point :	-
Linear Structure Formula :	C6H5NC(O)NNCO	InChI Key :	ISULLEUFOQSBGY-UHFFFAOYSA-N
M.W :	175.14	Pubchem ID :	77913
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.16
TPSA :	62.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.833 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.348 mg/ml ; 0.00198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.23 mg/ml ; 0.007 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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