tert-Butyl 3-amino-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

Cat. No.: PI398491593

Product Details Other Identifiers Computed Properties

CAS	398491-59-3
Purity	98%
Molecular Formula	C10H16N4O2
Molecular Weight	224.26
Molar Refractivity	63.37

Pubchem ID	11333571
InChI Key	BEVRTOCHMXNPLY-UHFFFAOYSA-N
MDL Number	MFCD08275050

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	3
Topological Polar Surface Area	84.24 Å²
Heavy Atom Count	16
Aromatic Heavy Atoms Number	5
Fraction Csp3	0.6
Log Po/w (iLOGP)	1.12
Log Po/w (XLOGP3)	0.16
Log Po/w (WLOGP)	0.57
Log Po/w (MLOGP)	0.46
Log Po/w (SILICOS-IT)	0.45
Consensus Log Po/w	0.55
GI Absorption	High
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.55 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.45

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