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

Cat. No.: PI4233334

Product Details Other Identifiers Computed Properties

CAS	4233-33-4
Purity	95%
Molecular Formula	C8H5N3O2
Molecular Weight	175.14
Molar Refractivity	54.16

Pubchem ID	77913
InChI Key	ISULLEUFOQSBGY-UHFFFAOYSA-N
MDL Number	MFCD00003148

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	4.0
Rotatable Bond Count	1
Topological Polar Surface Area	62.1 Å²
Heavy Atom Count	13
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.0
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
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.1 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.19

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