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[ CAS No. 42310-54-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 42310-54-3
Chemical Structure| 42310-54-3
Chemical Structure| 42310-54-3
Structure of 42310-54-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 42310-54-3 ]

CAS No. :42310-54-3 MDL No. :N/A
Formula : C12H13ClN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :AOGYXCZYIVCZKH-UHFFFAOYSA-N
M.W : 284.76 Pubchem ID :924626
Synonyms :

Calculated chemistry of [ 42310-54-3 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.63
TPSA : 75.99 Ų

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) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 3.41
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : 3.55
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.67
Solubility : 0.0608 mg/ml ; 0.000214 mol/l
Class : Soluble
Log S (Ali) : -4.69
Solubility : 0.00587 mg/ml ; 0.0000206 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.52
Solubility : 0.00868 mg/ml ; 0.0000305 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.93

Safety of [ 42310-54-3 ]

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