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[ CAS No. 100375-87-9 ] {[proInfo.proName]}

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Chemical Structure| 100375-87-9
Chemical Structure| 100375-87-9
Structure of 100375-87-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100375-87-9 ]

CAS No. :100375-87-9 MDL No. :MFCD01143213
Formula : C13H12ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WWHIKEAYZCGNRF-UHFFFAOYSA-N
M.W : 249.69 Pubchem ID :790327
Synonyms :

Calculated chemistry of [ 100375-87-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.23
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.81
TPSA : 39.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.95
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 3.77
Consensus Log Po/w : 3.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0403 mg/ml ; 0.000161 mol/l
Class : Soluble
Log S (Ali) : -3.94
Solubility : 0.0284 mg/ml ; 0.000114 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.19
Solubility : 0.00161 mg/ml ; 0.00000646 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 100375-87-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H320-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 100375-87-9 ]

* 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.

  • Downstream synthetic route of [ 100375-87-9 ]
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