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[ CAS No. 54903-50-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 54903-50-3
Chemical Structure| 54903-50-3
Structure of 54903-50-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 54903-50-3 ]

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Product Details of [ 54903-50-3 ]

CAS No. :54903-50-3 MDL No. :MFCD03839944
Formula : C7H9NS Boiling Point : No data available
Linear Structure Formula :- InChI Key :OGUWOLDNYOTRBO-UHFFFAOYSA-N
M.W : 139.22 Pubchem ID :3085076
Synonyms :

Calculated chemistry of [ 54903-50-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.66
TPSA : 40.27 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.04
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.37 mg/ml ; 0.017 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 4.65 mg/ml ; 0.0334 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.42 mg/ml ; 0.00302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 54903-50-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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