Iguratimod

Cat. No.: PI123663490

Product Details Other Identifiers Computed Properties

CAS	123663-49-0
Synonyms	N-(7-(Methylsulfonamido)-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide
Purity	98%
Molecular Formula	C17H14N2O6S
Molecular Weight	374.37
Molar Refractivity	97.16

Pubchem ID	124246
InChI Key	ANMATWQYLIFGOK-UHFFFAOYSA-N
MDL Number	MFCD00882374

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	6
Topological Polar Surface Area	123.09 Å²
Heavy Atom Count	26
Aromatic Heavy Atoms Number	16
Fraction Csp3	0.06
Log Po/w (iLOGP)	1.8
Log Po/w (XLOGP3)	1.44
Log Po/w (WLOGP)	3.22
Log Po/w (MLOGP)	0.29
Log Po/w (SILICOS-IT)	1.47
Consensus Log Po/w	1.64
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-7.56 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	3.47

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