CAS RN: 64-73-3

Demeclocycline hydrochloride

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6 package records6 with current stock4 grade groups
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  • Product code: starshine_CAS64-73-3
  • Purity/Analytical Methods: >99.0%
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64-73-3 / (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

Standard CAS: 64-73-3 Multi CAS: Yes

Basic Information

CAS
64-73-3
Multi CAS
Yes
Molecular Formula
C21H22CL2N2O8
Molecular Weight
501.300000
Exact Mass
500.075321
InChI
InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1
InChIKey
OAPVUSSHCBRCOL-KBHRXELFSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
6
Molar refractivity
117.76
TPSA
181.62

LogP / Solubility

WLOGP
0.53
MLOGP
0.5
XLogP3
0.53
Consensus LogP
0.52
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble

ADME

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)
-5.4

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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