3-Nitro-4-(((tetrahydro-2H-pyran-4-yl)methyl)amino)benzenesulfonamide

Cat. No.: PI1228779961

Product Details Other Identifiers Computed Properties

CAS	1228779-96-1
Purity	95%
Molecular Formula	C12H17N3O5S
Molecular Weight	315.35
Molar Refractivity	78.57

Pubchem ID	57474953
InChI Key	HNQRHNYBVWICKB-UHFFFAOYSA-N
MDL Number	MFCD28142285

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	5
Topological Polar Surface Area	135.62 Å²
Heavy Atom Count	21
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.5
Log Po/w (iLOGP)	1.57
Log Po/w (XLOGP3)	1.45
Log Po/w (WLOGP)	1.97
Log Po/w (MLOGP)	-0.57
Log Po/w (SILICOS-IT)	-1.51
Consensus Log Po/w	0.58
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.19 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	1.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	2.0 alert
Leadlikeness	0.0
Synthetic Accessibility	2.82

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