4-Phenylbutyric acid

Cat. No.: PI1821121

Product Details Other Identifiers Computed Properties

CAS	1821-12-1
Synonyms	4-Phenylbutanoic acid
Purity	98%
Molecular Formula	C10H12O2
Linear Formula	HOOCCH2CH2CH2C6H5
Molecular Weight	164.20
Molar Refractivity	47.6

Pubchem ID	4775
InChI Key	OBKXEAXTFZPCHS-UHFFFAOYSA-N
MDL Number	MFCD00004403

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	4
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.3
Log Po/w (iLOGP)	1.69
Log Po/w (XLOGP3)	2.42
Log Po/w (WLOGP)	2.09
Log Po/w (MLOGP)	2.29
Log Po/w (SILICOS-IT)	2.23
Consensus Log Po/w	2.14
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.58 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	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.0

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