Methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate

Name: Methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate
SKU: PI139481280
Rating: 5 (1 reviews)

Cat. No.: PI139481280

Product Details Other Identifiers Computed Properties

CAS	139481-28-0
Purity	97%
Molecular Formula	C22H17N3O4
Molecular Weight	387.39
Molar Refractivity	110.49

Pubchem ID	15654651
InChI Key	ZIRAEAZVSCADHC-UHFFFAOYSA-N
MDL Number	MFCD09029084

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	7
Topological Polar Surface Area	107.94 Å²
Heavy Atom Count	29
Aromatic Heavy Atoms Number	18
Fraction Csp3	0.09
Log Po/w (iLOGP)	2.87
Log Po/w (XLOGP3)	4.98
Log Po/w (WLOGP)	4.19
Log Po/w (MLOGP)	2.58
Log Po/w (SILICOS-IT)	2.49
Consensus Log Po/w	3.42
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-5.13 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	2.0 alert
Leadlikeness	2.0
Synthetic Accessibility	3.09

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