Ethyl 5-bromovalerate

Cat. No.: PI14660527

Product Details Other Identifiers Computed Properties

CAS	14660-52-7
Purity	98%
Molecular Formula	C7H13BrO2
Linear Formula	C4H8O2C2H3BrCH2
Molecular Weight	209.08
Molar Refractivity	44.92

Pubchem ID	84580
InChI Key	AFRWBGJRWRHQOV-UHFFFAOYSA-N
MDL Number	MFCD00000266

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	6
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	10
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.86
Log Po/w (iLOGP)	2.57
Log Po/w (XLOGP3)	2.17
Log Po/w (WLOGP)	2.11
Log Po/w (MLOGP)	2.12
Log Po/w (SILICOS-IT)	2.14
Consensus Log Po/w	2.22
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.03 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	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.25

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