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[ CAS No. 1616413-96-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1616413-96-7
Chemical Structure| 1616413-96-7
Chemical Structure| 1616413-96-7
Structure of 1616413-96-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1616413-96-7 ]

CAS No. :1616413-96-7 MDL No. :MFCD01744844
Formula : C20H26N8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WRONAJQPZWDYAR-ZDUSSCGKSA-N
M.W : 410.47 Pubchem ID :76282073
Synonyms :
Chemical Name :(S)-4-(6-Amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide

Calculated chemistry of [ 1616413-96-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.4
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 122.93
TPSA : 114.43 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 : No
Log Kp (skin permeation) : -7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.14
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 1.72
Log Po/w (SILICOS-IT) : -0.08
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.127 mg/ml ; 0.00031 mol/l
Class : Soluble
Log S (Ali) : -3.74
Solubility : 0.0749 mg/ml ; 0.000182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0229 mg/ml ; 0.0000558 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.69

Safety of [ 1616413-96-7 ]

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 [ 1616413-96-7 ]

* 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.

  • Upstream synthesis route of [ 1616413-96-7 ]

[ 1616413-96-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 147081-29-6 ]
  • [ 1616413-96-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 15, p. 6705 - 6723
  • 2
  • [ 5604-46-6 ]
  • [ 1616413-96-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 15, p. 6705 - 6723
  • 3
  • [ 1423165-41-6 ]
  • [ 1616413-96-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 15, p. 6705 - 6723
  • 4
  • [ 1616415-37-2 ]
  • [ 1616413-96-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 15, p. 6705 - 6723
  • 5
  • [ 60385-06-0 ]
  • [ 1616413-96-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 15, p. 6705 - 6723
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