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[ CAS No. 1284848-13-0 ] {[proInfo.proName]}

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Chemical Structure| 1284848-13-0
Chemical Structure| 1284848-13-0
Structure of 1284848-13-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1284848-13-0 ]

CAS No. :1284848-13-0 MDL No. :MFCD15730118
Formula : C17H18N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :RDDGHGSFCUIHLX-UHFFFAOYSA-N
M.W : 314.40 Pubchem ID :53212209
Synonyms :

Calculated chemistry of [ 1284848-13-0 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 90.14
TPSA : 83.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.85
Log Po/w (XLOGP3) : 5.18
Log Po/w (WLOGP) : 4.39
Log Po/w (MLOGP) : 3.54
Log Po/w (SILICOS-IT) : 4.3
Consensus Log Po/w : 4.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.33
Solubility : 0.00149 mg/ml ; 0.00000472 mol/l
Class : Moderately soluble
Log S (Ali) : -6.68
Solubility : 0.0000661 mg/ml ; 0.00000021 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.83
Solubility : 0.0047 mg/ml ; 0.000015 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.16

Safety of [ 1284848-13-0 ]

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:
Same Skeleton Products
Historical Records

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