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[ CAS No. 210095-58-2 ] {[proInfo.proName]}

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Chemical Structure| 210095-58-2
Chemical Structure| 210095-58-2
Structure of 210095-58-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 210095-58-2 ]

CAS No. :210095-58-2 MDL No. :MFCD17019358
Formula : C21H25ClN2O7 Boiling Point : -
Linear Structure Formula :- InChI Key :MLVGFEZTZHIUGZ-YRSVLNEHSA-N
M.W : 452.89 Pubchem ID :67648053
Synonyms :

Calculated chemistry of [ 210095-58-2 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.38
Num. rotatable bonds : 7
Num. H-bond acceptors : 9.0
Num. H-bond donors : 5.0
Molar Refractivity : 115.63
TPSA : 149.21 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) : -9.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.85
Log Po/w (XLOGP3) : -1.18
Log Po/w (WLOGP) : 0.77
Log Po/w (MLOGP) : -0.1
Log Po/w (SILICOS-IT) : 3.91
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.73
Solubility : 8.45 mg/ml ; 0.0187 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 15.7 mg/ml ; 0.0347 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -6.14
Solubility : 0.000325 mg/ml ; 0.000000718 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.1

Safety of [ 210095-58-2 ]

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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