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[ CAS No. 932016-10-9 ] {[proInfo.proName]}

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Chemical Structure| 932016-10-9
Chemical Structure| 932016-10-9
Structure of 932016-10-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 932016-10-9 ]

CAS No. :932016-10-9 MDL No. :MFCD29918432
Formula : C15H12BrClFN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IMHBCJLBWWVOGV-UHFFFAOYSA-N
M.W : 400.63 Pubchem ID :135741314
Synonyms :

Calculated chemistry of [ 932016-10-9 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 92.22
TPSA : 67.27 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.62
Log Po/w (WLOGP) : 5.21
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 3.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.55
Solubility : 0.00113 mg/ml ; 0.00000281 mol/l
Class : Moderately soluble
Log S (Ali) : -5.76
Solubility : 0.000699 mg/ml ; 0.00000175 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.53
Solubility : 0.000118 mg/ml ; 0.000000294 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.64

Safety of [ 932016-10-9 ]

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

Application In Synthesis of [ 932016-10-9 ]

* 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 [ 932016-10-9 ]
  • Downstream synthetic route of [ 932016-10-9 ]

[ 932016-10-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 367-24-8 ]
  • [ 162364-72-9 ]
  • [ 932016-10-9 ]
Reference: [1] Patent: WO2007/36713, 2007, A2, . Location in patent: Page/Page column 54; 55
[2] Patent: WO2007/36713, 2007, A2, . Location in patent: Page/Page column 55
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