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[ CAS No. 2676867-60-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2676867-60-8
Chemical Structure| 2676867-60-8
Chemical Structure| 2676867-60-8
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Product Details of [ 2676867-60-8 ]

CAS No. :2676867-60-8 MDL No. :N/A
Formula : C13H17N Boiling Point : -
Linear Structure Formula :- InChI Key :QQYJMBAAQVMOJN-UHFFFAOYSA-N
M.W : 187.28 Pubchem ID :137453095
Synonyms :

Calculated chemistry of [ 2676867-60-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.9
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 3.59
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.0906 mg/ml ; 0.000484 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.0768 mg/ml ; 0.00041 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0261 mg/ml ; 0.000139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 2676867-60-8 ]

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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