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[ CAS No. 885275-27-4 ] {[proInfo.proName]}

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Chemical Structure| 885275-27-4
Chemical Structure| 885275-27-4
Structure of 885275-27-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 885275-27-4 ]

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Product Details of [ 885275-27-4 ]

CAS No. :885275-27-4 MDL No. :MFCD04115133
Formula : C14H20N2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZLFPWTIKFBLPGM-UHFFFAOYSA-N
M.W : 216.32 Pubchem ID :42614542
Synonyms :

Calculated chemistry of [ 885275-27-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.1
TPSA : 15.27 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.853 mg/ml ; 0.00394 mol/l
Class : Soluble
Log S (Ali) : -1.65
Solubility : 4.88 mg/ml ; 0.0226 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0162 mg/ml ; 0.000075 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 885275-27-4 ]

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:
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