Dimethyl adipate

Cat. No.: PI627930

Product Details Other Identifiers Computed Properties

CAS	627-93-0
Purity	99%
Molecular Formula	C8H14O4
Molecular Weight	174.19
Molar Refractivity	43.14

Pubchem ID	12329
InChI Key	UDSFAEKRVUSQDD-UHFFFAOYSA-N
MDL Number	MFCD00008469

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	4.0
Rotatable Bond Count	7
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	12
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.75
Log Po/w (iLOGP)	2.41
Log Po/w (XLOGP3)	1.03
Log Po/w (WLOGP)	0.89
Log Po/w (MLOGP)	0.93
Log Po/w (SILICOS-IT)	1.17
Consensus Log Po/w	1.29
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.63 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	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.5

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