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[ CAS No. 146877-92-1 ] {[proInfo.proName]}

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Chemical Structure| 146877-92-1
Chemical Structure| 146877-92-1
Structure of 146877-92-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 146877-92-1 ]

CAS No. :146877-92-1 MDL No. :N/A
Formula : C10H14N5Na2O8P Boiling Point : -
Linear Structure Formula :- InChI Key :HDDUZEKWRALMDG-MSQVLRTGSA-L
M.W : 409.20 Pubchem ID :23618328
Synonyms :

Calculated chemistry of [ 146877-92-1 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 11.0
Num. H-bond donors : 4.0
Molar Refractivity : 73.57
TPSA : 210.77 Ų

Pharmacokinetics

GI absorption : Low
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) : -11.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : -34.92
Log Po/w (XLOGP3) : -3.99
Log Po/w (WLOGP) : -1.37
Log Po/w (MLOGP) : -3.81
Log Po/w (SILICOS-IT) : -3.53
Consensus Log Po/w : -9.52

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.14
Solubility : 571.0 mg/ml ; 1.39 mol/l
Class : Highly soluble
Log S (Ali) : 0.16
Solubility : 596.0 mg/ml ; 1.46 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.26
Solubility : 7520.0 mg/ml ; 18.4 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.46

Safety of [ 146877-92-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:
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