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[ CAS No. 31250-99-4 ] {[proInfo.proName]}

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Chemical Structure| 31250-99-4
Chemical Structure| 31250-99-4
Structure of 31250-99-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 31250-99-4 ]

CAS No. :31250-99-4 MDL No. :MFCD00962178
Formula : C21H17N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HAGYXNVNFOULKK-UHFFFAOYSA-N
M.W : 311.38 Pubchem ID :4638251
Synonyms :

Calculated chemistry of [ 31250-99-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.05
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.63
TPSA : 30.71 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.04
Log Po/w (XLOGP3) : 4.78
Log Po/w (WLOGP) : 4.12
Log Po/w (MLOGP) : 4.02
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 3.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.23
Solubility : 0.00185 mg/ml ; 0.00000593 mol/l
Class : Moderately soluble
Log S (Ali) : -5.16
Solubility : 0.00217 mg/ml ; 0.00000698 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.62
Solubility : 0.00000747 mg/ml ; 0.000000024 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 31250-99-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 31250-99-4 ]

* 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 [ 31250-99-4 ]
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