3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride

3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride

Cat. No.: PI188416208

Product Details Other Identifiers Computed Properties
CAS 188416-20-8
Purity 98%
Molecular Formula C16H14Cl2F3N5O
Molecular Weight 420.22
Molar Refractivity 93.16
Pubchem ID 46941602
InChI Key ISUMRMYBGZGUMY-UHFFFAOYSA-N
MDL Number MFCD11113103
Hydrogen Bond Donor Count 1.0
Hydrogen Bond Acceptor Count 8.0
Rotatable Bond Count 5
Topological Polar Surface Area 76.72 Ų
Heavy Atom Count 27
Aromatic Heavy Atoms Number 17
Fraction Csp3 0.25
Log Po/w (iLOGP) 0.0
Log Po/w (XLOGP3) 3.27
Log Po/w (WLOGP) 4.78
Log Po/w (MLOGP) 2.89
Log Po/w (SILICOS-IT) 3.48
Consensus Log Po/w 2.88
GI Absorption High
BBB Permeant No
P-gp Substrate Yes
CYP1A2Inhibitor No
CYP2C19Inhibitor Yes
CYP2C9Inhibitor No
CYP2D6Inhibitor No
CYP3A4Inhibitor No
Log Kp (Skin Permeation) -6.54 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 0.0 alert
Leadlikeness 1.0
Synthetic Accessibility 3.72

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