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[ CAS No. 1213334-10-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1213334-10-1
Chemical Structure| 1213334-10-1
Chemical Structure| 1213334-10-1
Structure of 1213334-10-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1213334-10-1 ]

CAS No. :1213334-10-1 MDL No. :MFCD07772459
Formula : C12H17N Boiling Point : -
Linear Structure Formula :- InChI Key :SHGUHZCFMGGKFO-LBPRGKRZSA-N
M.W : 175.27 Pubchem ID :7022814
Synonyms :

Calculated chemistry of [ 1213334-10-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.36
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 3.45
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.246 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.526 mg/ml ; 0.003 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.1
Solubility : 0.014 mg/ml ; 0.0000798 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 1213334-10-1 ]

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 [ 1213334-10-1 ]

* 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.

  • Downstream synthetic route of [ 1213334-10-1 ]

[ 1213334-10-1 ] Synthesis Path-Downstream   1~3

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