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[ CAS No. 956590-23-1 ] {[proInfo.proName]}

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Chemical Structure| 956590-23-1
Chemical Structure| 956590-23-1
Structure of 956590-23-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 956590-23-1 ]

CAS No. :956590-23-1 MDL No. :MFCD22380608
Formula : C17H18N4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WCKZRLOUKYFJDY-UHFFFAOYSA-N
M.W : 326.35 Pubchem ID :16048966
Synonyms :
Chemical Name :1-(2-(2-(Dimethylamino)ethyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-5-yl)urea

Calculated chemistry of [ 956590-23-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.24
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 94.35
TPSA : 97.43 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 1.21 mg/ml ; 0.0037 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 1.25 mg/ml ; 0.00383 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.48
Solubility : 0.0108 mg/ml ; 0.0000332 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.53

Safety of [ 956590-23-1 ]

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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