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[ CAS No. 476199-14-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 476199-14-1
Chemical Structure| 476199-14-1
Chemical Structure| 476199-14-1
Structure of 476199-14-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 476199-14-1 ]

CAS No. :476199-14-1 MDL No. :MFCD07371550
Formula : C10H8O3S Boiling Point : -
Linear Structure Formula :- InChI Key :HTOLZPMMZRKTCP-UHFFFAOYSA-N
M.W : 208.23 Pubchem ID :22721629
Synonyms :

Calculated chemistry of [ 476199-14-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.28
TPSA : 74.77 Ų

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) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.126 mg/ml ; 0.000603 mol/l
Class : Soluble
Log S (Ali) : -4.0
Solubility : 0.021 mg/ml ; 0.000101 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.294 mg/ml ; 0.00141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 476199-14-1 ]

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