(6S,9S,12S)-Benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate

Cat. No.: PI868540152

Product Details Other Identifiers Computed Properties

CAS	868540-15-2
Purity	95%
Molecular Formula	C37H47N3O6
Molecular Weight	629.79
Molar Refractivity	178.71

Pubchem ID	58887448
InChI Key	AKIABKDAWVWIHO-CPCREDONSA-N
MDL Number	MFCD29044885

Hydrogen Bond Donor Count	3.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	21
Topological Polar Surface Area	122.83 Å²
Heavy Atom Count	46
Aromatic Heavy Atoms Number	18
Fraction Csp3	0.41
Log Po/w (iLOGP)	5.22
Log Po/w (XLOGP3)	7.1
Log Po/w (WLOGP)	5.36
Log Po/w (MLOGP)	3.79
Log Po/w (SILICOS-IT)	6.59
Consensus Log Po/w	5.61
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.1 cm/s
Lipinski	1.0
Ghose	None
Veber	1.0
Egan	0.0
Muegge	3.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	3.0
Synthetic Accessibility	5.55

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