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23541-50-6 (8S,10S)-8-Acetyl-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)o

23541-50-6 (8S,10S)-8-Acetyl-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)o

CAS No. :23541-50-6MDL No. :Formula :C27H30ClNO10Boiling Point :-Linear Structure Formula :-InChI Key :GUGHGUXZJWAIAS-QQ

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CAS No. :23541-50-6 Brand :Qitai
Formula :C27H30ClNO10 M.W :563.98

Introduction

CAS No. :23541-50-6 MDL No. :
Formula : C27H30ClNO10 Boiling Point : -
Linear Structure Formula :- InChI Key :GUGHGUXZJWAIAS-QQYBVWGSSA-N
M.W : 563.98 Pubchem ID :62770
Synonyms :
Daunomycin hydrochloride;RP 13057 hydrochloride;RP 13057;Ondena;NDC 0082-4155;Daunorubicin (hydrochloride);RP 13057 HCl;Rubidomycin HCl;Daunorubicin HCl;Rubidomycin hydrochloride
Chemical Name :(8S,10S)-8-Acetyl-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride

Physicochemical Properties

Num. heavy atoms : 39
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.44
Num. rotatable bonds : 4
Num. H-bond acceptors : 11.0
Num. H-bond donors : 5.0
Molar Refractivity : 138.47
TPSA : 185.84 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 : Yes
Log Kp (skin permeation) : -7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : -1.15
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 0.95

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -4.96
Solubility : 0.00622 mg/ml ; 0.000011 mol/l
Class : Moderately soluble
Log S (Ali) : -6.18
Solubility : 0.00037 mg/ml ; 0.000000656 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.04
Solubility : 0.0516 mg/ml ; 0.0000914 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.84
Signal Word:Danger Class:6.1
Precautionary Statements:P261-P281-P301+P310 UN#:2811
Hazard Statements:H301-H334-H351 Packing Group:Ⅲ
GHS Pictogram:

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