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[ CAS No. 34990-61-9 ] {[proInfo.proName]}

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Chemical Structure| 34990-61-9
Chemical Structure| 34990-61-9
Structure of 34990-61-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 34990-61-9 ]

CAS No. :34990-61-9 MDL No. :MFCD30345531
Formula : C20H31N3O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NLDHNTHWLUFXHK-IRXDYDNUSA-N
M.W : 393.48 Pubchem ID :121596127
Synonyms :

Calculated chemistry of [ 34990-61-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 15
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 105.86
TPSA : 130.75 ?2

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) : -8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.89
Log Po/w (XLOGP3) : -0.01
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.44
Solubility : 14.2 mg/ml ; 0.0362 mol/l
Class : Very soluble
Log S (Ali) : -2.29
Solubility : 2.03 mg/ml ; 0.00517 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.43
Solubility : 0.0146 mg/ml ; 0.0000372 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.8

Safety of [ 34990-61-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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