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[ CAS No. 6415-07-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6415-07-2
Chemical Structure| 6415-07-2
Structure of 6415-07-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6415-07-2 ]

CAS No. :6415-07-2 MDL No. :MFCD00014095
Formula : C12H24N3OP Boiling Point : No data available
Linear Structure Formula :(NCH2CH2CH2CH2)3PO InChI Key :GQOGEHIVQIMJMO-UHFFFAOYSA-N
M.W : 257.31 Pubchem ID :80866
Synonyms :

Calculated chemistry of [ 6415-07-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.55
TPSA : 36.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 0.43
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.32 mg/ml ; 0.00514 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 2.28 mg/ml ; 0.00886 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.24
Solubility : 14.9 mg/ml ; 0.0578 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.81

Safety of [ 6415-07-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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Related Parent Nucleus of
[ 6415-07-2 ]

Pyrrolidines

Chemical Structure| 133894-48-1

[ 133894-48-1 ]

Chlorotripyrrolidinophosphonium Hexafluorophosphate

Similarity: 0.55

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