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[ CAS No. 1262681-31-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1262681-31-1
Chemical Structure| 1262681-31-1
Structure of 1262681-31-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1262681-31-1 ]

CAS No. :1262681-31-1 MDL No. :MFCD22380755
Formula : C21H35N3O6S Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 457.58 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1262681-31-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.81
Num. rotatable bonds : 19
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 125.95
TPSA : 132.45 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -9.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.34
Log Po/w (XLOGP3) : -0.39
Log Po/w (WLOGP) : -0.15
Log Po/w (MLOGP) : -0.17
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 1.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.18
Solubility : 30.4 mg/ml ; 0.0665 mol/l
Class : Very soluble
Log S (Ali) : -1.93
Solubility : 5.4 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.85
Solubility : 0.00649 mg/ml ; 0.0000142 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.9

Safety of [ 1262681-31-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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