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[ CAS No. 869296-13-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 869296-13-9
Chemical Structure| 869296-13-9
Structure of 869296-13-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 869296-13-9 ]

CAS No. :869296-13-9 MDL No. :MFCD31558511
Formula : C24H21N3O6S Boiling Point : -
Linear Structure Formula :- InChI Key :CDQRIIUMNLMHRH-UHFFFAOYSA-N
M.W : 479.51 Pubchem ID :11525848
Synonyms :

Calculated chemistry of [ 869296-13-9 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.17
Num. rotatable bonds : 10
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 126.52
TPSA : 158.85 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) : -7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.85
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 5.09
Consensus Log Po/w : 2.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -4.22
Solubility : 0.0291 mg/ml ; 0.0000607 mol/l
Class : Moderately soluble
Log S (Ali) : -5.53
Solubility : 0.0014 mg/ml ; 0.00000293 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.84
Solubility : 0.00000693 mg/ml ; 0.0000000145 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.51

Safety of [ 869296-13-9 ]

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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