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[ CAS No. 415694-42-7 ] {[proInfo.proName]}

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Chemical Structure| 415694-42-7
Chemical Structure| 415694-42-7
Structure of 415694-42-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 415694-42-7 ]

CAS No. :415694-42-7 MDL No. :MFCD00977948
Formula : C18H16N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :OSHVKTUXCUDDMV-UHFFFAOYSA-N
M.W : 324.33 Pubchem ID :795748
Synonyms :

Calculated chemistry of [ 415694-42-7 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.11
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 85.94
TPSA : 84.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.28 mg/ml ; 0.000864 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.135 mg/ml ; 0.000417 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.65
Solubility : 0.0000733 mg/ml ; 0.000000226 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 415694-42-7 ]

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