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[ CAS No. 1225497-78-8 ] {[proInfo.proName]}

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Chemical Structure| 1225497-78-8
Chemical Structure| 1225497-78-8
Structure of 1225497-78-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1225497-78-8 ]

CAS No. :1225497-78-8 MDL No. :MFCD11655911
Formula : C21H24NNaO8S Boiling Point : -
Linear Structure Formula :- InChI Key :VLQLUZFVFXYXQE-USRGLUTNSA-M
M.W : 473.47 Pubchem ID :23696523
Synonyms :
(E/Z)-ON-01910 sodium;ON-01910 (sodium salt);ON-01910;Rigosertib

Calculated chemistry of [ 1225497-78-8 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 11
Num. H-bond acceptors : 8.0
Num. H-bond donors : 1.0
Molar Refractivity : 114.7
TPSA : 131.6 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) : -7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : -11.19
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : -1.22
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : -1.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.93
Solubility : 0.056 mg/ml ; 0.000118 mol/l
Class : Soluble
Log S (Ali) : -4.95
Solubility : 0.00531 mg/ml ; 0.0000112 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.55
Solubility : 0.00134 mg/ml ; 0.00000282 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.68

Safety of [ 1225497-78-8 ]

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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