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[ CAS No. 196597-26-9 ] {[proInfo.proName]}

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Chemical Structure| 196597-26-9
Chemical Structure| 196597-26-9
Structure of 196597-26-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 196597-26-9 ]

CAS No. :196597-26-9 MDL No. :MFCD08067736
Formula : C16H21NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 259.34 Pubchem ID :-
Synonyms :
TAK-375
Chemical Name :(S)-N-(2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl)propionamide

Calculated chemistry of [ 196597-26-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 75.45
TPSA : 38.33 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 3.86
Consensus Log Po/w : 2.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.23 mg/ml ; 0.000886 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.18 mg/ml ; 0.000695 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.89
Solubility : 0.00332 mg/ml ; 0.0000128 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.91

Safety of [ 196597-26-9 ]

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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