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[ CAS No. 1257877-12-5 ] {[proInfo.proName]}

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Chemical Structure| 1257877-12-5
Chemical Structure| 1257877-12-5
Structure of 1257877-12-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1257877-12-5 ]

CAS No. :1257877-12-5 MDL No. :MFCD05864800
Formula : C15H12N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SAWHZXBIHVSQLY-UHFFFAOYSA-N
M.W : 268.27 Pubchem ID :45036847
Synonyms :

Calculated chemistry of [ 1257877-12-5 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 74.98
TPSA : 75.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 2.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0505 mg/ml ; 0.000188 mol/l
Class : Soluble
Log S (Ali) : -4.2
Solubility : 0.0168 mg/ml ; 0.0000628 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.93
Solubility : 0.00314 mg/ml ; 0.0000117 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.27

Safety of [ 1257877-12-5 ]

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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