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[ CAS No. 165947-48-8 ] {[proInfo.proName]}

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Chemical Structure| 165947-48-8
Chemical Structure| 165947-48-8
Structure of 165947-48-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 165947-48-8 ]

CAS No. :165947-48-8 MDL No. :MFCD08448165
Formula : C13H17NO4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :VYACEHZLOWZZEV-UHFFFAOYSA-N
M.W : 283.34 Pubchem ID :17750399
Synonyms :

Calculated chemistry of [ 165947-48-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.54
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.46
TPSA : 95.08 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.62
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.336 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0399 mg/ml ; 0.000141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.1
Solubility : 2.24 mg/ml ; 0.00789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.06

Safety of [ 165947-48-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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