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[ CAS No. 338747-41-4 ] {[proInfo.proName]}

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Chemical Structure| 338747-41-4
Chemical Structure| 338747-41-4
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Product Details of [ 338747-41-4 ]

CAS No. :338747-41-4 MDL No. :MFCD01315710
Formula : C18H15NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :BZBBTGCKPRSPGF-UHFFFAOYSA-N
M.W : 309.32 Pubchem ID :1476756
Synonyms :
benzylquinolone carboxylic acid
Chemical Name :1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Calculated chemistry of [ 338747-41-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.11
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 87.41
TPSA : 68.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 3.45
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 1.72
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -4.18
Solubility : 0.0203 mg/ml ; 0.0000658 mol/l
Class : Moderately soluble
Log S (Ali) : -4.57
Solubility : 0.00832 mg/ml ; 0.0000269 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.19
Solubility : 0.002 mg/ml ; 0.00000646 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.08

Safety of [ 338747-41-4 ]

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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