4-((2-Aminoethyl)(5-chlorobenzo[d]oxazol-2-yl)amino)butan-2-one dimethanesulfonate

Name: 4-((2-Aminoethyl)(5-chlorobenzo[d]oxazol-2-yl)amino)butan-2-one dimethanesulfonate
SKU: PI1276666126
Rating: 5 (1 reviews)

Cat. No.: PI1276666126

Product Details Other Identifiers Computed Properties

CAS	1276666-12-6
Purity	98%
Molecular Formula	C15H24ClN3O8S2
Molecular Weight	473.95
Molar Refractivity	110.28

Pubchem ID	53260160
InChI Key	OFKOSCAPTIAIEF-UHFFFAOYSA-N
MDL Number	MFCD22124909

Hydrogen Bond Donor Count	3.0
Hydrogen Bond Acceptor Count	10.0
Rotatable Bond Count	6
Topological Polar Surface Area	197.86 Å²
Heavy Atom Count	29
Aromatic Heavy Atoms Number	9
Fraction Csp3	0.47
Log Po/w (iLOGP)	2.41
Log Po/w (XLOGP3)	-2.56
Log Po/w (WLOGP)	3.4
Log Po/w (MLOGP)	0.08
Log Po/w (SILICOS-IT)	2.18
Consensus Log Po/w	1.1
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-11.01 cm/s
Lipinski	1.0
Ghose	None
Veber	1.0
Egan	1.0
Muegge	2.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	3.55

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