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[ CAS No. 1361110-63-5 ] {[proInfo.proName]}

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Chemical Structure| 1361110-63-5
Chemical Structure| 1361110-63-5
Structure of 1361110-63-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1361110-63-5 ]

CAS No. :1361110-63-5 MDL No. :MFCD18070979
Formula : C16H23BClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SKJAWVMUHVUHMM-UHFFFAOYSA-N
M.W : 323.62 Pubchem ID :56965741
Synonyms :

Calculated chemistry of [ 1361110-63-5 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.62
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 93.65
TPSA : 30.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.99
Solubility : 0.0332 mg/ml ; 0.000103 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.0786 mg/ml ; 0.000243 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.78
Solubility : 0.00543 mg/ml ; 0.0000168 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.15

Safety of [ 1361110-63-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1361110-63-5 ]

* 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 [ 1361110-63-5 ]
  • Downstream synthetic route of [ 1361110-63-5 ]

[ 1361110-63-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1272756-07-6 ]
  • [ 73183-34-3 ]
  • [ 1361110-63-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 6, p. 2688 - 2701
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