Ethyl-2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate

Cat. No.: PI136285671

Product Details Other Identifiers Computed Properties

CAS	136285-67-1
Purity	97%
Molecular Formula	C23H19N3O4
Molecular Weight	401.41
Molar Refractivity	115.29

Pubchem ID	12018931
InChI Key	CHPMKOFPDCKNBG-UHFFFAOYSA-N
MDL Number	MFCD09030634

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	8
Topological Polar Surface Area	107.94 Å²
Heavy Atom Count	30
Aromatic Heavy Atoms Number	18
Fraction Csp3	0.13
Log Po/w (iLOGP)	2.74
Log Po/w (XLOGP3)	5.34
Log Po/w (WLOGP)	4.58
Log Po/w (MLOGP)	2.79
Log Po/w (SILICOS-IT)	2.89
Consensus Log Po/w	3.67
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-4.96 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	2.0 alert
Leadlikeness	3.0
Synthetic Accessibility	3.22

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