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[ CAS No. 1820587-57-2 ] {[proInfo.proName]}

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Chemical Structure| 1820587-57-2
Chemical Structure| 1820587-57-2
Structure of 1820587-57-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1820587-57-2 ]

CAS No. :1820587-57-2 MDL No. :MFCD28369464
Formula : C22H23ClN4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LAGIKXDZOLBOMW-UHFFFAOYSA-N
M.W : 426.90 Pubchem ID :135741965
Synonyms :

Calculated chemistry of [ 1820587-57-2 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.23
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 125.63
TPSA : 74.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.57
Log Po/w (XLOGP3) : 4.49
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 3.41
Consensus Log Po/w : 3.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.15
Solubility : 0.00303 mg/ml ; 0.00000709 mol/l
Class : Moderately soluble
Log S (Ali) : -5.77
Solubility : 0.000726 mg/ml ; 0.0000017 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.58
Solubility : 0.000113 mg/ml ; 0.000000264 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.91

Safety of [ 1820587-57-2 ]

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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