3-(3-Methoxyphenyl)acrylic acid

Cat. No.: PI6099043

Product Details Other Identifiers Computed Properties

CAS	6099-04-3
Purity	97%
Molecular Formula	C10H10O3
Linear Formula	C6H3CH2CH2CHOH2OCO
Molecular Weight	178.18
Molar Refractivity	49.6

Pubchem ID	637668
InChI Key	LZPNXAULYJPXEH-AATRIKPKSA-N
MDL Number	MFCD00004386

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	3
Topological Polar Surface Area	46.53 Å²
Heavy Atom Count	13
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.1
Log Po/w (iLOGP)	1.81
Log Po/w (XLOGP3)	2.37
Log Po/w (WLOGP)	1.68
Log Po/w (MLOGP)	1.59
Log Po/w (SILICOS-IT)	1.73
Consensus Log Po/w	1.84
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.7 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.56
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.83

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