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[ CAS No. 1796596-46-7 ] {[proInfo.proName]}

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Chemical Structure| 1796596-46-7
Chemical Structure| 1796596-46-7
Structure of 1796596-46-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1796596-46-7 ]

CAS No. :1796596-46-7 MDL No. :MFCD30534395
Formula : C13H16NNaO4S Boiling Point : -
Linear Structure Formula :- InChI Key :MLHFBDVMTRIQMW-UHFFFAOYSA-M
M.W : 305.33 Pubchem ID :122705986
Synonyms :
NSC 23005 (sodium salt)
Chemical Name :NSC 23005 Sodium

Calculated chemistry of [ 1796596-46-7 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.28
TPSA : 94.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : -11.69
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : -1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.248 mg/ml ; 0.000814 mol/l
Class : Soluble
Log S (Ali) : -3.84
Solubility : 0.0438 mg/ml ; 0.000143 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.201 mg/ml ; 0.000659 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.32

Safety of [ 1796596-46-7 ]

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:
Same Skeleton Products
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