(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

Name: (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
SKU: PI868540152
Rating: 5 (1 reviews)

Catalog NumberPI868540152

CAS Number868540-15-2

CategoryAntineoplastics Intermediates

(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

Product Details

Purity	95%
Molecular Formula	C37H47N3O6
Molecular Weight	629.79
Molar Refractivity	178.71

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Other Identifiers

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

Computed Properties

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

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