2-Bromo-4'-cyanoacetophenone

Name: 2-Bromo-4'-cyanoacetophenone
SKU: PI20099892
Rating: 5 (1 reviews)

Cat. No.: PI20099892

Product Details Other Identifiers Computed Properties

CAS	20099-89-2
Synonyms	4-(2-Bromoacetyl)benzonitrile
Purity	95%
Molecular Formula	C9H6BrNO
Molecular Weight	224.05
Molar Refractivity	49.22

MDL Number

MFCD00052931

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	2
Topological Polar Surface Area	40.86 Å²
Heavy Atom Count	12
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.11
Log Po/w (iLOGP)	1.68
Log Po/w (XLOGP3)	2.01
Log Po/w (WLOGP)	2.14
Log Po/w (MLOGP)	1.53
Log Po/w (SILICOS-IT)	2.68
Consensus Log Po/w	2.01
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.24 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	1.8

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