Benzoylisocyanate

Name: Benzoylisocyanate
SKU: PI4461330
Rating: 5 (1 reviews)

Catalog NumberPI4461330

CAS Number4461-33-0

CategoryAntineoplastics Intermediates

Product Details

Purity	97%
Molecular Formula	C8H5NO2
Molecular Weight	147.13
Molar Refractivity	38.89

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Other Identifiers

Pubchem ID	78210
InChI Key	LURYMYITPCOQAU-UHFFFAOYSA-N
MDL Number	MFCD00002032

Computed Properties

Aromatic Heavy Atoms Number	6
BBB Permeant	Yes
Bioavailability Score	0.55
Brenk	2.0 alert
Consensus Log Po/w	1.81
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	11
Hydrogen Bond Acceptor Count	3.0
Hydrogen Bond Donor Count	0.0
Leadlikeness	1.0
Lipinski	0.0
Log Kp (Skin Permeation)	-5.35 cm/s
Log Po/w (iLOGP)	1.74
Log Po/w (MLOGP)	1.7
Log Po/w (SILICOS-IT)	1.86
Log Po/w (WLOGP)	1.16
Log Po/w (XLOGP3)	2.6
Muegge	1.0
PAINS	0.0 alert
P-gp Substrate	No
Rotatable Bond Count	2
Synthetic Accessibility	1.35
Topological Polar Surface Area	46.5 Å²
Veber	0.0

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