tert-Butyl 3-(cyanomethylene)azetidine-1-carboxylate

Cat. No.: PI1153949111

Product Details Other Identifiers Computed Properties

CAS	1153949-11-1
Purity	98%
Molecular Formula	C10H14N2O2
Molecular Weight	194.23
Molar Refractivity	55.87

Pubchem ID	45789216
InChI Key	BESFCRTTXQYNBW-UHFFFAOYSA-N
MDL Number	MFCD12761241

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	3
Topological Polar Surface Area	53.33 Å²
Heavy Atom Count	14
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.6
Log Po/w (iLOGP)	2.46
Log Po/w (XLOGP3)	0.32
Log Po/w (WLOGP)	1.31
Log Po/w (MLOGP)	0.66
Log Po/w (SILICOS-IT)	0.97
Consensus Log Po/w	1.14
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.26 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	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.76

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