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[ CAS No. 1779121-96-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1779121-96-8
Chemical Structure| 1779121-96-8
Chemical Structure| 1779121-96-8
Structure of 1779121-96-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1779121-96-8 ]

CAS No. :1779121-96-8 MDL No. :MFCD26129352
Formula : C8H9ClO3S Boiling Point : -
Linear Structure Formula :- InChI Key :FGJKNERUVOLOBB-UHFFFAOYSA-N
M.W :220.67 Pubchem ID :97618018
Synonyms :

Calculated chemistry of [ 1779121-96-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.39
TPSA : 74.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.53

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.109 mg/ml ; 0.000496 mol/l
Class : Soluble
Log S (Ali) : -4.43
Solubility : 0.00817 mg/ml ; 0.000037 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.23
Solubility : 1.31 mg/ml ; 0.00593 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.89

Safety of [ 1779121-96-8 ]

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:
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