3-(7-Cyano-5-(2-nitropropyl)indolin-1-yl)propyl benzoate

Name: 3-(7-Cyano-5-(2-nitropropyl)indolin-1-yl)propyl benzoate
SKU: PI350797567
Rating: 5 (1 reviews)

Cat. No.: PI350797567

Product Details Other Identifiers Computed Properties

CAS	350797-56-7
Purity	97%
Molecular Formula	C22H23N3O4
Molecular Weight	393.44
Molar Refractivity	114.25

Pubchem ID	10222180
InChI Key	TYYQPIFWISYHQT-UHFFFAOYSA-N
MDL Number	MFCD17169997

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	9
Topological Polar Surface Area	99.15 Å²
Heavy Atom Count	29
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.36
Log Po/w (iLOGP)	3.11
Log Po/w (XLOGP3)	4.16
Log Po/w (WLOGP)	2.99
Log Po/w (MLOGP)	2.14
Log Po/w (SILICOS-IT)	2.57
Consensus Log Po/w	2.99
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-5.75 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	3.0
Synthetic Accessibility	3.47

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