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[ CAS No. 5610-40-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5610-40-2
Chemical Structure| 5610-40-2
Structure of 5610-40-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5610-40-2 ]

CAS No. :5610-40-2 MDL No. :MFCD00867422
Formula : C13H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SWZMSZQQJRKFBP-WZRBSPASSA-N
M.W : 217.26 Pubchem ID :442872
Synonyms :
NSC 107413;(-)-Securinine;L-Securinine;(–)-Securinine
Chemical Name :(6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one

Calculated chemistry of [ 5610-40-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.33
TPSA : 29.54 ?2

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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 2.86 mg/ml ; 0.0132 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 10.6 mg/ml ; 0.0486 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.26
Solubility : 11.9 mg/ml ; 0.0547 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.83

Safety of [ 5610-40-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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