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[ CAS No. 834917-24-7 ] {[proInfo.proName]}

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Chemical Structure| 834917-24-7
Chemical Structure| 834917-24-7
Structure of 834917-24-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 834917-24-7 ]

CAS No. :834917-24-7 MDL No. :MFCD28144739
Formula : C25H23F6N3S Boiling Point : -
Linear Structure Formula :- InChI Key :KGAOVNMFMGIVJT-FGZHOGPDSA-N
M.W : 511.53 Pubchem ID :11497149
Synonyms :

Calculated chemistry of [ 834917-24-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.24
Num. rotatable bonds : 10
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 127.44
TPSA : 59.39 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.14
Log Po/w (XLOGP3) : 6.39
Log Po/w (WLOGP) : 8.52
Log Po/w (MLOGP) : 5.56
Log Po/w (SILICOS-IT) : 6.92
Consensus Log Po/w : 6.3

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -6.76
Solubility : 0.0000894 mg/ml ; 0.000000175 mol/l
Class : Poorly soluble
Log S (Ali) : -7.43
Solubility : 0.000019 mg/ml ; 0.0000000372 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.48
Solubility : 0.000000171 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.12

Safety of [ 834917-24-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H413 Packing Group:N/A
GHS Pictogram:
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Reason: Optical isomers

; ;