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[ CAS No. 3438-48-0 ] {[proInfo.proName]}

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Chemical Structure| 3438-48-0
Chemical Structure| 3438-48-0
Structure of 3438-48-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3438-48-0 ]

CAS No. :3438-48-0 MDL No. :MFCD00006111
Formula : C10H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :MKLQPIYLZMLAER-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :18923
Synonyms :

Calculated chemistry of [ 3438-48-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.47
TPSA : 25.78 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 : No
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.317 mg/ml ; 0.00203 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.28 mg/ml ; 0.00822 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0109 mg/ml ; 0.00007 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 3438-48-0 ]

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 [ 3438-48-0 ]

* 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 [ 3438-48-0 ]
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