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[ CAS No. 67861-96-5 ] {[proInfo.proName]}

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Chemical Structure| 67861-96-5
Chemical Structure| 67861-96-5
Structure of 67861-96-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67861-96-5 ]

CAS No. :67861-96-5 MDL No. :MFCD00058080
Formula : C22H42N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IGQWOPTVKBMZNB-ZLTKDMPESA-N
M.W : 398.58 Pubchem ID :53229902
Synonyms :

Calculated chemistry of [ 67861-96-5 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 114.84
TPSA : 87.66 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.79
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 5.01
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 3.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.58
Solubility : 0.106 mg/ml ; 0.000266 mol/l
Class : Soluble
Log S (Ali) : -4.45
Solubility : 0.014 mg/ml ; 0.0000352 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.626 mg/ml ; 0.00157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.01

Safety of [ 67861-96-5 ]

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:
Same Skeleton Products
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