1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethanamine

Cat. No.: PI253168944

Product Details Other Identifiers Computed Properties

CAS	253168-94-4
Purity	97%
Molecular Formula	C12H19NO4S
Molecular Weight	273.35
Molar Refractivity	70.48

Pubchem ID	11288792
InChI Key	BXUJVINGXQGNFD-UHFFFAOYSA-N
MDL Number	MFCD27665207

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	6
Topological Polar Surface Area	87.0 Å²
Heavy Atom Count	18
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.5
Log Po/w (iLOGP)	1.85
Log Po/w (XLOGP3)	0.5
Log Po/w (WLOGP)	1.89
Log Po/w (MLOGP)	0.75
Log Po/w (SILICOS-IT)	1.28
Consensus Log Po/w	1.25
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.61 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	0.0
Synthetic Accessibility	2.83

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