Methyl 3,5-dimethylbenzoate

Cat. No.: PI25081394

Product Details Other Identifiers Computed Properties

CAS	25081-39-4
Purity	97%
Molecular Formula	C10H12O2
Linear Formula	C6H3(CH3)2CO2CH3
Molecular Weight	164.20
Molar Refractivity	47.65

Pubchem ID	32786
InChI Key	PEVXENGLERTHJE-UHFFFAOYSA-N
MDL Number	MFCD00077971

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	2
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.3
Log Po/w (iLOGP)	2.5
Log Po/w (XLOGP3)	2.5
Log Po/w (WLOGP)	2.09
Log Po/w (MLOGP)	2.55
Log Po/w (SILICOS-IT)	2.64
Consensus Log Po/w	2.46
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.53 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	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.33

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