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[ CAS No. 1135695-98-5 ] {[proInfo.proName]}

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Chemical Structure| 1135695-98-5
Chemical Structure| 1135695-98-5
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Product Details of [ 1135695-98-5 ]

CAS No. :1135695-98-5 MDL No. :MFCD08669741
Formula : C26H25F2N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :OOBJCYKITXPCNS-REWPJTCUSA-N
M.W : 513.49 Pubchem ID :24794416
Synonyms :
Quinoline-Val-Asp-Difluorophenoxymethylketone

Calculated chemistry of [ 1135695-98-5 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.27
Num. rotatable bonds : 13
Num. H-bond acceptors : 9.0
Num. H-bond donors : 3.0
Molar Refractivity : 128.9
TPSA : 134.69 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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 3.69
Log Po/w (WLOGP) : 3.72
Log Po/w (MLOGP) : 1.69
Log Po/w (SILICOS-IT) : 4.21
Consensus Log Po/w : 3.21

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.81
Solubility : 0.00795 mg/ml ; 0.0000155 mol/l
Class : Moderately soluble
Log S (Ali) : -6.21
Solubility : 0.000317 mg/ml ; 0.000000618 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.38
Solubility : 0.0000216 mg/ml ; 0.0000000421 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.95

Safety of [ 1135695-98-5 ]

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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