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CAS 155030-63-0 Emodepside molecular structure lightbox
CAS RN: 155030-63-0

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  • Product code: starshine_CAS155030-63-0
  • Purity/Analytical Methods: >99.0%
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155030-63-0 / (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

Standard CAS: 155030-63-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
155030-63-0
Multi CAS
No
Molecular Formula
C60H90N6O14
Molecular Weight
1119.400000
Exact Mass
1118.651502
SMILES
C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)CC2=CC=C(C=C2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)CC4=CC=C(C=C4)N5CCOCC5)CC(C)C)C
InChI
InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1
InChIKey
ZMQMTKVVAMWKNY-YSXLEBCMSA-N

Computed Properties

Structural Parameters

Heavy atom count
80
Aromatic heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
14
H-bond acceptors
16
Molar refractivity
301.28
TPSA
211.38

LogP / Solubility

WLOGP
5.34
MLOGP
4.81
XLogP3
9
Consensus LogP
6.38
Log S (ESOL)
-9.33
Class (ESOL)
Insoluble
Log S (Ali)
-12.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.76

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral] H372 (92.6%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] H400 (92.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (96.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P264, P270, P273, P301+P317, P319, P330, P391, and P501

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