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CAS 188627-80-7 Eptifibatide molecular structure lightbox
CAS RN: 188627-80-7

Eptifibatide

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  • Product code: starshine_CAS188627-80-7
  • Purity/Analytical Methods: >99.0%
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188627-80-7 / 2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

Standard CAS: 188627-80-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
188627-80-7
Multi CAS
No
Molecular Formula
C35H49N11O9S2
Molecular Weight
832.000000
Exact Mass
831.315615
SMILES
C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N
InChI
InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1
InChIKey
CZKPOZZJODAYPZ-LROMGURASA-N

Physical Properties

Storage Conditions
Keep container tightly closed in a dry and well-ventilated place. Recommended storage temperature -20 °C. Store with desiccant. /Eptifibatide acetate/

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
9
Fraction Csp3
0.51
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
10
Molar refractivity
212.98
TPSA
326.39

LogP / Solubility

WLOGP
-2.05
MLOGP
-1.73
XLogP3
-2.4
Consensus LogP
-2.06
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly 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)
-9.25

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
8.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H370 (76.9%): Causes damage to organs [Danger Specific target organ toxicity, single exposure] H373 (23.1%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P264, P270, P308+P316, P319, P321, P405, and P501

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