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[ CAS No. 330804-03-0 ] {[proInfo.proName]}

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Chemical Structure| 330804-03-0
Chemical Structure| 330804-03-0
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Product Details of [ 330804-03-0 ]

CAS No. :330804-03-0 MDL No. :MFCD02179472
Formula : C7H9BO4S Boiling Point : -
Linear Structure Formula :- InChI Key :MSQFFCRGQPVQRS-UHFFFAOYSA-N
M.W : 200.02 Pubchem ID :2773539
Synonyms :

Calculated chemistry of [ 330804-03-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.36
TPSA : 82.98 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.06
Log Po/w (WLOGP) : -0.15
Log Po/w (MLOGP) : -0.22
Log Po/w (SILICOS-IT) : -1.42
Consensus Log Po/w : -0.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 9.41 mg/ml ; 0.047 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 8.81 mg/ml ; 0.0441 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.61
Solubility : 4.96 mg/ml ; 0.0248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 330804-03-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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