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[ CAS No. 797798-26-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 797798-26-6
Chemical Structure| 797798-26-6
Chemical Structure| 797798-26-6
Structure of 797798-26-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 797798-26-6 ]

CAS No. :797798-26-6 MDL No. :MFCD22572495
Formula : C5H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :OLVAYPUPZXSZFO-UHFFFAOYSA-N
M.W : 144.56 Pubchem ID :82417785
Synonyms :

Calculated chemistry of [ 797798-26-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.89
TPSA : 34.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 0.89
Log Po/w (MLOGP) : 0.02
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 4.6 mg/ml ; 0.0318 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 15.5 mg/ml ; 0.107 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.34
Solubility : 6.64 mg/ml ; 0.0459 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 797798-26-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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