(R)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid

Cat. No.: PI111082769

Product Details Other Identifiers Computed Properties

CAS	111082-76-9
Purity	95%
Molecular Formula	C16H19NO4S
Molecular Weight	321.39
Molar Refractivity	86.73

Pubchem ID	7020915
InChI Key	MURVSBJYXHTRJQ-GFCCVEGCSA-N
MDL Number	MFCD00079679

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	4.0
Rotatable Bond Count	7
Topological Polar Surface Area	103.87 Å²
Heavy Atom Count	22
Aromatic Heavy Atoms Number	9
Fraction Csp3	0.38
Log Po/w (iLOGP)	2.16
Log Po/w (XLOGP3)	3.53
Log Po/w (WLOGP)	3.42
Log Po/w (MLOGP)	2.18
Log Po/w (SILICOS-IT)	3.4
Consensus Log Po/w	2.94
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.75 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.56
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	3.24

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