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[ CAS No. 177966-59-5 ] {[proInfo.proName]}

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Chemical Structure| 177966-59-5
Chemical Structure| 177966-59-5
Structure of 177966-59-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 177966-59-5 ]

CAS No. :177966-59-5 MDL No. :MFCD00273473
Formula : C24H19Cl2NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :QNVHCYWPXIGFGN-QFIPXVFZSA-N
M.W : 456.32 Pubchem ID :7020437
Synonyms :

Calculated chemistry of [ 177966-59-5 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.17
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 119.68
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
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) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 5.9
Log Po/w (WLOGP) : 5.53
Log Po/w (MLOGP) : 4.37
Log Po/w (SILICOS-IT) : 5.33
Consensus Log Po/w : 4.76

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -6.29
Solubility : 0.000235 mg/ml ; 0.000000515 mol/l
Class : Poorly soluble
Log S (Ali) : -7.26
Solubility : 0.000025 mg/ml ; 0.0000000547 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.55
Solubility : 0.0000013 mg/ml ; 0.0000000028 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.99

Safety of [ 177966-59-5 ]

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:
Same Skeleton Products
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