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[ CAS No. 135673-97-1 ] {[proInfo.proName]}

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Chemical Structure| 135673-97-1
Chemical Structure| 135673-97-1
Structure of 135673-97-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 135673-97-1 ]

CAS No. :135673-97-1 MDL No. :MFCD00065614
Formula : C24H27NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :HIJAUEZBPWTKIV-QFIPXVFZSA-N
M.W : 393.48 Pubchem ID :978326
Synonyms :

Calculated chemistry of [ 135673-97-1 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.42
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 111.9
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : 5.78
Log Po/w (WLOGP) : 4.95
Log Po/w (MLOGP) : 3.65
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 4.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.7
Solubility : 0.000787 mg/ml ; 0.000002 mol/l
Class : Moderately soluble
Log S (Ali) : -7.14
Solubility : 0.0000287 mg/ml ; 0.0000000729 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.29
Solubility : 0.000201 mg/ml ; 0.000000511 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.14

Safety of [ 135673-97-1 ]

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

Application In Synthesis of [ 135673-97-1 ]

* 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.

  • Upstream synthesis route of [ 135673-97-1 ]
  • Downstream synthetic route of [ 135673-97-1 ]

[ 135673-97-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 135673-97-1 ]
  • [ 148983-03-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 21, p. 3630 - 3638
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