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[ CAS No. 193693-61-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 193693-61-7
Chemical Structure| 193693-61-7
Structure of 193693-61-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 193693-61-7 ]

CAS No. :193693-61-7 MDL No. :MFCD06202403
Formula : C21H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZNIGOUDZWCDFFC-CQSZACIVSA-N
M.W : 351.40 Pubchem ID :6957999
Synonyms :

Calculated chemistry of [ 193693-61-7 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 101.49
TPSA : 66.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 3.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0323 mg/ml ; 0.0000919 mol/l
Class : Moderately soluble
Log S (Ali) : -4.37
Solubility : 0.015 mg/ml ; 0.0000428 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.0
Solubility : 0.00349 mg/ml ; 0.00000993 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.77

Safety of [ 193693-61-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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