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[ CAS No. 41354-03-4 ] {[proInfo.proName]}

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Chemical Structure| 41354-03-4
Chemical Structure| 41354-03-4
Structure of 41354-03-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 41354-03-4 ]

CAS No. :41354-03-4 MDL No. :MFCD01631170
Formula : C15H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CDRCOZFGMPTGBL-UHFFFAOYSA-N
M.W : 252.27 Pubchem ID :10562759
Synonyms :

Calculated chemistry of [ 41354-03-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.44
TPSA : 55.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0504 mg/ml ; 0.0002 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0354 mg/ml ; 0.00014 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.39
Solubility : 0.0104 mg/ml ; 0.0000411 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.13

Safety of [ 41354-03-4 ]

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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