Methyl 4-methylbenzenesulfonate

Name: Methyl 4-methylbenzenesulfonate
SKU: PI80488
Rating: 5 (1 reviews)

Catalog NumberPI80488

CAS Number80-48-8

CategoryAntineoplastics Intermediates

Product Details

Purity	98%
Molecular Formula	C8H10O3S
Molecular Weight	186.23
Molar Refractivity	45.59

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Other Identifiers

Pubchem ID	6645
InChI Key	VUQUOGPMUUJORT-UHFFFAOYSA-N
MDL Number	MFCD00008417

Computed Properties

Aromatic Heavy Atoms Number	6
BBB Permeant	Yes
Bioavailability Score	0.55
Brenk	1.0 alert
Consensus Log Po/w	1.75
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Egan	0.0
Fraction Csp3	0.25
Ghose	None
GI Absorption	High
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3.0
Hydrogen Bond Donor Count	0.0
Leadlikeness	1.0
Lipinski	0.0
Log Kp (Skin Permeation)	-6.34 cm/s
Log Po/w (iLOGP)	1.9
Log Po/w (MLOGP)	1.78
Log Po/w (SILICOS-IT)	1.11
Log Po/w (WLOGP)	2.41
Log Po/w (XLOGP3)	1.54
Muegge	1.0
PAINS	0.0 alert
P-gp Substrate	No
Rotatable Bond Count	2
Synthetic Accessibility	2.02
Topological Polar Surface Area	51.75 Å²
Veber	0.0

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