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[ CAS No. 905973-89-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 905973-89-9
Chemical Structure| 905973-89-9
Structure of 905973-89-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 905973-89-9 ]

CAS No. :905973-89-9 MDL No. :MFCD09038682
Formula : C23H18Cl3FN4O3S Boiling Point : -
Linear Structure Formula :- InChI Key :HLCDNLNLQNYZTK-UHFFFAOYSA-N
M.W : 555.84 Pubchem ID :6605258
Synonyms :
ATM/ATR Kinase Inhibitor

Calculated chemistry of [ 905973-89-9 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.13
Num. rotatable bonds : 11
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 140.75
TPSA : 131.07 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : 6.08
Log Po/w (WLOGP) : 5.89
Log Po/w (MLOGP) : 3.92
Log Po/w (SILICOS-IT) : 4.23
Consensus Log Po/w : 4.64

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.77
Solubility : 0.0000941 mg/ml ; 0.000000169 mol/l
Class : Poorly soluble
Log S (Ali) : -8.61
Solubility : 0.00000136 mg/ml ; 0.0000000024 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.09
Solubility : 0.000000448 mg/ml ; 0.0000000008 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 5.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.33

Safety of [ 905973-89-9 ]

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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