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[ CAS No. 1642873-03-7 ] {[proInfo.proName]}

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Chemical Structure| 1642873-03-7
Chemical Structure| 1642873-03-7
Structure of 1642873-03-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1642873-03-7 ]

CAS No. :1642873-03-7 MDL No. :MFCD28964001
Formula : C3H9N2NaO2S Boiling Point : -
Linear Structure Formula :- InChI Key :AESNHQGBBHYMGZ-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :127255792
Synonyms :

Calculated chemistry of [ 1642873-03-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.57
TPSA : 66.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : -11.36
Log Po/w (XLOGP3) : -0.45
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : -0.59
Log Po/w (SILICOS-IT) : -1.35
Consensus Log Po/w : -2.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.35
Solubility : 71.3 mg/ml ; 0.445 mol/l
Class : Very soluble
Log S (Ali) : -0.48
Solubility : 52.7 mg/ml ; 0.329 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.67
Solubility : 34.6 mg/ml ; 0.216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 1642873-03-7 ]

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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