Diethyl Isopropylmalonate

Cat. No.: PI759364

Product Details Other Identifiers Computed Properties

CAS	759-36-4
Purity	98%
Molecular Formula	C10H18O4
Molecular Weight	202.25
Molar Refractivity	52.75

Pubchem ID	12966
InChI Key	BYQFBFWERHXONI-UHFFFAOYSA-N
MDL Number	MFCD00040491

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	14
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.8
Log Po/w (iLOGP)	2.01
Log Po/w (XLOGP3)	2.24
Log Po/w (WLOGP)	1.38
Log Po/w (MLOGP)	1.55
Log Po/w (SILICOS-IT)	1.66
Consensus Log Po/w	1.77
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.94 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	1.0
Synthetic Accessibility	2.03

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