3-Bromoisonicotinic acid

Name: 3-Bromoisonicotinic acid
SKU: PI13959029
Rating: 5 (1 reviews)

Catalog NumberPI13959029

CAS Number13959-02-9

CategoryCNS Agents Intermediates

Product Details

Purity	98%
Molecular Formula	C6H4BrNO2
Molecular Weight	202.01
Molar Refractivity	38.9

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Other Identifiers

Pubchem ID	817972
InChI Key	AVXWWBFBRTXBRM-UHFFFAOYSA-N
MDL Number	MFCD00040944

Computed Properties

Aromatic Heavy Atoms Number	6
BBB Permeant	Yes
Bioavailability Score	0.56
Brenk	0.0 alert
Consensus Log Po/w	0.95
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Egan	0.0
Fraction Csp3	0.0
Ghose	None
GI Absorption	High
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	3.0
Hydrogen Bond Donor Count	1.0
Leadlikeness	1.0
Lipinski	0.0
Log Kp (Skin Permeation)	-6.77 cm/s
Log Po/w (iLOGP)	1.04
Log Po/w (MLOGP)	-0.34
Log Po/w (SILICOS-IT)	1.43
Log Po/w (WLOGP)	1.54
Log Po/w (XLOGP3)	1.07
Muegge	0.0
PAINS	0.0 alert
P-gp Substrate	No
Rotatable Bond Count	1
Synthetic Accessibility	1.31
Topological Polar Surface Area	50.19 Å²
Veber	0.0

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