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[ CAS No. 24729-96-2 ] {[proInfo.proName]}

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Chemical Structure| 24729-96-2
Chemical Structure| 24729-96-2
Structure of 24729-96-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 24729-96-2 ]

CAS No. :24729-96-2 MDL No. :MFCD11982855
Formula : C18H34ClN2O8PS Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 504.96 Pubchem ID :-
Synonyms :
NSC 618653; Clindamycin 2-Dihydrogen Phosphate; Clindamycin 2-Phosphate; U 2858
Chemical Name :(2R,3R,4S,5R,6R)-6-((1S,2S)-2-Chloro-1-((2S,4R)-1-methyl-4-propylpyrrolidine-2-carboxamido)propyl)-4,5-dihydroxy-2-(methylthio)tetrahydro-2H-pyran-3-yl dihydrogen phosphate

Calculated chemistry of [ 24729-96-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 10
Num. H-bond acceptors : 9.0
Num. H-bond donors : 5.0
Molar Refractivity : 122.09
TPSA : 183.9 ?2

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) : -10.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : -1.22
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : -0.88
Log Po/w (SILICOS-IT) : -0.48
Consensus Log Po/w : -0.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.54
Solubility : 14.5 mg/ml ; 0.0287 mol/l
Class : Very soluble
Log S (Ali) : -2.15
Solubility : 3.6 mg/ml ; 0.00713 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.3
Solubility : 254.0 mg/ml ; 0.504 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.02

Safety of [ 24729-96-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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