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[ CAS No. 151533-22-1 ] {[proInfo.proName]}

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Chemical Structure| 151533-22-1
Chemical Structure| 151533-22-1
Structure of 151533-22-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 151533-22-1 ]

CAS No. :151533-22-1 MDL No. :MFCD15146358
Formula : C20H23CaN7O6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 497.52 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 151533-22-1 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 10
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 122.05
TPSA : 208.43 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : -48.98
Log Po/w (XLOGP3) : -0.49
Log Po/w (WLOGP) : -4.06
Log Po/w (MLOGP) : -0.62
Log Po/w (SILICOS-IT) : -0.66
Consensus Log Po/w : -10.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 3.02 mg/ml ; 0.00607 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.189 mg/ml ; 0.00038 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0901 mg/ml ; 0.000181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.13

Safety of [ 151533-22-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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