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[ CAS No. 7006-50-0 ] {[proInfo.proName]}

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Chemical Structure| 7006-50-0
Chemical Structure| 7006-50-0
Structure of 7006-50-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7006-50-0 ]

CAS No. :7006-50-0 MDL No. :MFCD03931054
Formula : C13H20N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RGEQSTMITLEXKD-UHFFFAOYSA-N
M.W : 204.31 Pubchem ID :4136128
Synonyms :

Calculated chemistry of [ 7006-50-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.75
TPSA : 15.27 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.834 mg/ml ; 0.00408 mol/l
Class : Soluble
Log S (Ali) : -1.82
Solubility : 3.07 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0372 mg/ml ; 0.000182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 7006-50-0 ]

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