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[ CAS No. 633-66-9 ] {[proInfo.proName]}

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Chemical Structure| 633-66-9
Chemical Structure| 633-66-9
Structure of 633-66-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 633-66-9 ]

CAS No. :633-66-9 MDL No. :
Formula : C20H19NO8S Boiling Point : -
Linear Structure Formula :- InChI Key :JISRTQBQFQMSLG-UHFFFAOYSA-M
M.W : 433.43 Pubchem ID :12457
Synonyms :
Natural Yellow 18 sulfate;Umbellatine Sulfate

Calculated chemistry of [ 633-66-9 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 8.0
Num. H-bond donors : 1.0
Molar Refractivity : 107.24
TPSA : 126.61 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) : -7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.96
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.2
Solubility : 0.0273 mg/ml ; 0.0000629 mol/l
Class : Moderately soluble
Log S (Ali) : -4.53
Solubility : 0.0127 mg/ml ; 0.0000292 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.92
Solubility : 0.000515 mg/ml ; 0.00000119 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.4

Safety of [ 633-66-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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