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[ CAS No. 119413-54-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 119413-54-6
Chemical Structure| 119413-54-6
Structure of 119413-54-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 119413-54-6 ]

CAS No. :119413-54-6 MDL No. :MFCD00866235
Formula : C23H24ClN3O5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 457.91 Pubchem ID :-
Synonyms :
SKF 104864A hydrochloride;NSC 609669 hydrochloride;SKF 104864A;NSC 609669;Topotecan (hydrochloride);NSC 609699;SKFS 104864A;Nogitecan HCl;Topotecan HCl
Chemical Name :(S)-10-((Dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione hydrochloride

Calculated chemistry of [ 119413-54-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.35
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 121.78
TPSA : 104.89 ?2

Pharmacokinetics

GI absorption : High
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) : -7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 1.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.12
Solubility : 0.0344 mg/ml ; 0.0000752 mol/l
Class : Moderately soluble
Log S (Ali) : -3.85
Solubility : 0.0647 mg/ml ; 0.000141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.71
Solubility : 0.000897 mg/ml ; 0.00000196 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.3

Safety of [ 119413-54-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P301+P310+P330-P405 UN#:1544
Hazard Statements:H301 Packing Group:
GHS Pictogram:
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