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[ CAS No. 1191911-26-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1191911-26-8
Chemical Structure| 1191911-26-8
Structure of 1191911-26-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1191911-26-8 ]

CAS No. :1191911-26-8 MDL No. :MFCD28160475
Formula : C22H25FN6O4S Boiling Point : -
Linear Structure Formula :- InChI Key :XXHHOTZUJIXPJX-UHFFFAOYSA-N
M.W : 488.54 Pubchem ID :44252884
Synonyms :

Calculated chemistry of [ 1191911-26-8 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.27
Num. rotatable bonds : 8
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 131.57
TPSA : 126.09 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 2.74
Log Po/w (WLOGP) : 4.25
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 2.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.46
Solubility : 0.017 mg/ml ; 0.0000348 mol/l
Class : Moderately soluble
Log S (Ali) : -5.04
Solubility : 0.00443 mg/ml ; 0.00000907 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.58
Solubility : 0.0000128 mg/ml ; 0.0000000262 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.76

Safety of [ 1191911-26-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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