2-Chloro-1,1,1-trimethoxyethane

Cat. No.: PI74974542

Product Details Other Identifiers Computed Properties

CAS	74974-54-2
Purity	98% GC
Molecular Formula	C5H11ClO3
Molecular Weight	154.59
Molar Refractivity	34.24

Pubchem ID	144702
InChI Key	NPEIUNVTLXEOLT-UHFFFAOYSA-N
MDL Number	MFCD00216629

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	4
Topological Polar Surface Area	27.69 Å²
Heavy Atom Count	9
Aromatic Heavy Atoms Number	0
Fraction Csp3	1.0
Log Po/w (iLOGP)	2.1
Log Po/w (XLOGP3)	0.45
Log Po/w (WLOGP)	0.82
Log Po/w (MLOGP)	0.54
Log Po/w (SILICOS-IT)	0.64
Consensus Log Po/w	0.91
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.92 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	2.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.56

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