5-tert-Butyl 1-ethyl 3-aminopyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate

Cat. No.: PI398495653

Product Details Other Identifiers Computed Properties

CAS	398495-65-3
Purity	95%
Molecular Formula	C13H20N4O4
Molecular Weight	296.32
Molar Refractivity	79.56

Pubchem ID	6919045
InChI Key	VUWAGENLXQIUJY-UHFFFAOYSA-N
MDL Number	MFCD08061258

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	6
Topological Polar Surface Area	99.68 Å²
Heavy Atom Count	21
Aromatic Heavy Atoms Number	5
Fraction Csp3	0.62
Log Po/w (iLOGP)	2.76
Log Po/w (XLOGP3)	0.83
Log Po/w (WLOGP)	1.04
Log Po/w (MLOGP)	1.11
Log Po/w (SILICOS-IT)	-0.22
Consensus Log Po/w	1.11
GI Absorption	High
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.52 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	1.0 alert
Leadlikeness	0.0
Synthetic Accessibility	3.19

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