2-[N,N-Bis(Trifluoromethylsulphonyl)amino]-5-chloropyridine

Cat. No.: PI145100512

Product Details Other Identifiers Computed Properties

CAS	145100-51-2
Purity	98%
Molecular Formula	C7H3ClF6N2O4S2
Molecular Weight	392.68
Molar Refractivity	61.76

Pubchem ID	388544
InChI Key	TUFGVZMNGTYAQD-UHFFFAOYSA-N
MDL Number	MFCD00191833

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	11.0
Rotatable Bond Count	5
Topological Polar Surface Area	101.17 Å²
Heavy Atom Count	22
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.29
Log Po/w (iLOGP)	1.97
Log Po/w (XLOGP3)	2.95
Log Po/w (WLOGP)	6.92
Log Po/w (MLOGP)	-0.09
Log Po/w (SILICOS-IT)	0.86
Consensus Log Po/w	2.52
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.6 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	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.67

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