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[ CAS No. 90557-28-1 ]

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3d Animation Molecule Structure of 90557-28-1
Chemical Structure| 90557-28-1
Chemical Structure| 90557-28-1
Structure of 90557-28-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90557-28-1 ]

CAS No. :90557-28-1 MDL No. :MFCD18826302
Formula : C9H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :146.19 g/mol Pubchem ID :45078956
Synonyms :

Calculated chemistry of of [ 90557-28-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.49
TPSA : 49.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 0.892 mg/ml ; 0.0061 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.652 mg/ml ; 0.00446 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.194 mg/ml ; 0.00133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 90557-28-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 90557-28-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 90557-28-1 ]
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