Allantoin

Name: Allantoin
SKU: PI97596
Rating: 5 (1 reviews)

Catalog NumberPI97596

CAS Number97-59-6

CategoryAnti-Infection Intermediates

Product Details

Synonyms	1-(2,5-Dioxoimidazolidin-4-yl)urea
Purity	98%
Molecular Formula	C4H6N4O3
Linear Formula	C3N2H3O2NHC(O)NH2
Molecular Weight	158.12
Molar Refractivity	39.55

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Other Identifiers

Pubchem ID	204
InChI Key	POJWUDADGALRAB-UHFFFAOYSA-N
MDL Number	MFCD00005260

Computed Properties

Aromatic Heavy Atoms Number	0
BBB Permeant	No
Bioavailability Score	0.55
Brenk	1.0 alert
Consensus Log Po/w	-1.93
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Egan	0.0
Fraction Csp3	0.25
Ghose	None
GI Absorption	Low
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	3.0
Hydrogen Bond Donor Count	4.0
Leadlikeness	1.0
Lipinski	0.0
Log Kp (Skin Permeation)	-8.81 cm/s
Log Po/w (iLOGP)	-0.28
Log Po/w (MLOGP)	-2.25
Log Po/w (SILICOS-IT)	-2.03
Log Po/w (WLOGP)	-2.94
Log Po/w (XLOGP3)	-2.17
Muegge	3.0
PAINS	0.0 alert
P-gp Substrate	No
Rotatable Bond Count	2
Synthetic Accessibility	2.42
Topological Polar Surface Area	113.32 Å²
Veber	0.0

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