3,4,5-Trimethoxyphenylacetic acid

Cat. No.: PI951826

Product Details Other Identifiers Computed Properties

CAS	951-82-6
Purity	98%
Molecular Formula	C11H14O5
Linear Formula	(CH3O)3C6H2CH2COOH
Molecular Weight	226.23
Molar Refractivity	57.46

Pubchem ID	70372
InChI Key	DDSJXCGGOXKGSJ-UHFFFAOYSA-N
MDL Number	MFCD00004336

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	5
Topological Polar Surface Area	64.99 Å²
Heavy Atom Count	16
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.36
Log Po/w (iLOGP)	1.88
Log Po/w (XLOGP3)	0.92
Log Po/w (WLOGP)	1.34
Log Po/w (MLOGP)	0.82
Log Po/w (SILICOS-IT)	1.66
Consensus Log Po/w	1.32
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.03 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.56
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.89

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