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[ CAS No. 1100393-59-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1100393-59-6
Chemical Structure| 1100393-59-6
Chemical Structure| 1100393-59-6
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Quality Control of [ 1100393-59-6 ]

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Product Details of [ 1100393-59-6 ]

CAS No. :1100393-59-6 MDL No. :
Formula : C15H12 Boiling Point : -
Linear Structure Formula :- InChI Key :JPESOWAMJACNJV-UHFFFAOYSA-N
M.W : 192.26 Pubchem ID :58859577
Synonyms :

Calculated chemistry of [ 1100393-59-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.67
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.69
Log Po/w (XLOGP3) : 4.2
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 5.58
Log Po/w (SILICOS-IT) : 4.48
Consensus Log Po/w : 4.2

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.97
Solubility : 0.0204 mg/ml ; 0.000106 mol/l
Class : Soluble
Log S (Ali) : -3.91
Solubility : 0.0237 mg/ml ; 0.000123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0298 mg/ml ; 0.000155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.61

Safety of [ 1100393-59-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1100393-59-6 ]

* 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 [ 1100393-59-6 ]
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