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[ CAS No. 64-72-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 64-72-2
Chemical Structure| 64-72-2
Structure of 64-72-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 64-72-2 ]

CAS No. :64-72-2 MDL No. :MFCD26142699
Formula : C22H24Cl2N2O8 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 515.34 Pubchem ID :-
Synonyms :
7-Chlorotetracycline HCl
Chemical Name :(4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

Calculated chemistry of [ 64-72-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.41
Num. rotatable bonds : 2
Num. H-bond acceptors : 9.0
Num. H-bond donors : 6.0
Molar Refractivity : 122.19
TPSA : 181.62 ?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) : -9.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.18
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : -1.39
Log Po/w (SILICOS-IT) : 0.06
Consensus Log Po/w : 0.0

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.367 mg/ml ; 0.000713 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.145 mg/ml ; 0.000281 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 2.04 mg/ml ; 0.00395 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.11

Safety of [ 64-72-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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