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Product Details of [ 67579-81-1 ]

CAS No. :67579-81-1 MDL No. :MFCD03001702
Formula : C8H18N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JRHPOFJADXHYBR-HTQZYQBOSA-N
M.W : 142.24 Pubchem ID :2733821
Synonyms :

Calculated chemistry of [ 67579-81-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.06
TPSA : 24.06 Ų

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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 0.87
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.03
Solubility : 13.2 mg/ml ; 0.0931 mol/l
Class : Very soluble
Log S (Ali) : -0.78
Solubility : 23.5 mg/ml ; 0.165 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.94
Solubility : 1.64 mg/ml ; 0.0115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 67579-81-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3259
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:
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Technical Information

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