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[ CAS No. 2676864-14-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2676864-14-3
Chemical Structure| 2676864-14-3
Chemical Structure| 2676864-14-3
Structure of 2676864-14-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2676864-14-3 ]

CAS No. :2676864-14-3 MDL No. :N/A
Formula : C13H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :BPHKCOWYRHIVRF-UHFFFAOYSA-N
M.W : 203.28 Pubchem ID :162394038
Synonyms :

Calculated chemistry of [ 2676864-14-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.07
TPSA : 46.25 Ų

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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.659 mg/ml ; 0.00324 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.752 mg/ml ; 0.0037 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.101 mg/ml ; 0.000498 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 2676864-14-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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