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[ CAS No. 145038-50-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 145038-50-2
Chemical Structure| 145038-50-2
Structure of 145038-50-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 145038-50-2 ]

CAS No. :145038-50-2 MDL No. :MFCD01076132
Formula : C21H21NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :RULINAWEYRMHHQ-SFHVURJKSA-N
M.W : 383.39 Pubchem ID :51340556
Synonyms :

Calculated chemistry of [ 145038-50-2 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 100.88
TPSA : 101.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0797 mg/ml ; 0.000208 mol/l
Class : Soluble
Log S (Ali) : -4.67
Solubility : 0.0082 mg/ml ; 0.0000214 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.34
Solubility : 0.00173 mg/ml ; 0.00000452 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.98

Safety of [ 145038-50-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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