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[ CAS No. 112914-13-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 112914-13-3
Chemical Structure| 112914-13-3
Structure of 112914-13-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 112914-13-3 ]

CAS No. :112914-13-3 MDL No. :MFCD06658145
Formula : C12H17FN2O Boiling Point : -
Linear Structure Formula :- InChI Key :JHSPPBBJOLKJDH-UHFFFAOYSA-N
M.W : 224.28 Pubchem ID :10242735
Synonyms :

Calculated chemistry of [ 112914-13-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.89
TPSA : 38.49 ?2

Pharmacokinetics

GI absorption : High
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) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 4.53 mg/ml ; 0.0202 mol/l
Class : Very soluble
Log S (Ali) : -0.99
Solubility : 22.8 mg/ml ; 0.102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.182 mg/ml ; 0.000813 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 112914-13-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P301+P312+P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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