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[ CAS No. 168466-85-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 168466-85-1
Chemical Structure| 168466-85-1
Structure of 168466-85-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 168466-85-1 ]

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Product Details of [ 168466-85-1 ]

CAS No. :168466-85-1 MDL No. :MFCD03093375
Formula : C12H18N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HARWNWOLWMTQCC-LBPRGKRZSA-N
M.W : 190.28 Pubchem ID :854131
Synonyms :

Calculated chemistry of [ 168466-85-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.85
TPSA : 29.26 ?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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.63 mg/ml ; 0.00855 mol/l
Class : Soluble
Log S (Ali) : -1.59
Solubility : 4.92 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.219 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 168466-85-1 ]

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