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[ CAS No. 192705-79-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 192705-79-6
Chemical Structure| 192705-79-6
Structure of 192705-79-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 192705-79-6 ]

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Product Details of [ 192705-79-6 ]

CAS No. :192705-79-6 MDL No. :MFCD12922514
Formula : C20H24N6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NHJSWORVNIOXIT-UHFFFAOYSA-N
M.W : 396.44 Pubchem ID :5328127
Synonyms :

Calculated chemistry of [ 192705-79-6 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.3
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 112.12
TPSA : 124.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 3.03
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0747 mg/ml ; 0.000188 mol/l
Class : Soluble
Log S (Ali) : -4.6
Solubility : 0.00997 mg/ml ; 0.0000251 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.56
Solubility : 0.00011 mg/ml ; 0.000000277 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.27

Safety of [ 192705-79-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 192705-79-6 ]

* 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 [ 192705-79-6 ]

[ 192705-79-6 ] Synthesis Path-Downstream   1~3

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