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[ CAS No. 1790895-25-8 ] {[proInfo.proName]}

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Chemical Structure| 1790895-25-8
Chemical Structure| 1790895-25-8
Structure of 1790895-25-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1790895-25-8 ]

CAS No. :1790895-25-8 MDL No. :MFCD30742989
Formula : C19H16N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :NXKBPGZQDHACPZ-UHFFFAOYSA-N
M.W : 336.34 Pubchem ID :110694558
Synonyms :

Calculated chemistry of [ 1790895-25-8 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.16
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 94.55
TPSA : 69.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.158 mg/ml ; 0.000469 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.454 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.69
Solubility : 0.000688 mg/ml ; 0.00000205 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.7

Safety of [ 1790895-25-8 ]

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