2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole benzenesulfonate

Cat. No.: PI1280210801

Product Details Other Identifiers Computed Properties

CAS	1280210-80-1
Purity	98%
Molecular Formula	C12H15N3O5S2
Molecular Weight	345.39
Molar Refractivity	83.29

Pubchem ID	57518502
InChI Key	PKMDOTHXIGJTKH-UHFFFAOYSA-N
MDL Number	MFCD28144046

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	7.0
Rotatable Bond Count	2
Topological Polar Surface Area	135.12 Å²
Heavy Atom Count	22
Aromatic Heavy Atoms Number	11
Fraction Csp3	0.25
Log Po/w (iLOGP)	1.28
Log Po/w (XLOGP3)	-2.73
Log Po/w (WLOGP)	1.7
Log Po/w (MLOGP)	0.85
Log Po/w (SILICOS-IT)	-0.5
Consensus Log Po/w	0.12
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-10.35 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	1.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	0.0
Synthetic Accessibility	3.0

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