Allantoin

Cat. No.: PI97596

Product Details Other Identifiers Computed Properties

CAS	97-59-6
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

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

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

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