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[ CAS No. 132388-69-3 ] {[proInfo.proName]}

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Chemical Structure| 132388-69-3
Chemical Structure| 132388-69-3
Structure of 132388-69-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 132388-69-3 ]

CAS No. :132388-69-3 MDL No. :MFCD00153305
Formula : C29H32N2O5 Boiling Point : No data available
Linear Structure Formula :(CH3)3COCONHCH(CH2)2CONHC(C6H5)3CO2H InChI Key :-
M.W : 488.58 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 132388-69-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.28
Num. rotatable bonds : 13
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 137.62
TPSA : 104.73 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.5
Log Po/w (XLOGP3) : 4.84
Log Po/w (WLOGP) : 4.74
Log Po/w (MLOGP) : 3.55
Log Po/w (SILICOS-IT) : 4.47
Consensus Log Po/w : 4.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.43
Solubility : 0.00181 mg/ml ; 0.00000371 mol/l
Class : Moderately soluble
Log S (Ali) : -6.77
Solubility : 0.0000824 mg/ml ; 0.000000169 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.5
Solubility : 0.00000156 mg/ml ; 0.0000000032 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.1

Safety of [ 132388-69-3 ]

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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