(S)-Benzyl 3-methylpiperazine-1-carboxylate

Cat. No.: PI612493875

Product Details Other Identifiers Computed Properties

CAS	612493-87-5
Purity	96%
Molecular Formula	C13H18N2O2
Molecular Weight	234.29
Molar Refractivity	73.34

Pubchem ID	7578289
InChI Key	JRPIQMPFKMFAOX-NSHDSACASA-N
MDL Number	MFCD04039319

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	4
Topological Polar Surface Area	41.57 Å²
Heavy Atom Count	17
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.46
Log Po/w (iLOGP)	2.78
Log Po/w (XLOGP3)	1.4
Log Po/w (WLOGP)	0.7
Log Po/w (MLOGP)	1.41
Log Po/w (SILICOS-IT)	1.42
Consensus Log Po/w	1.54
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.74 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	2.71

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