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CAS 122752-15-2 DELTORPHIN I molecular structure lightbox
CAS RN: 122752-15-2

DELTORPHIN I

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Batchno.20260310 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS122752-15-2
  • Purity/Analytical Methods: >99.0%
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122752-15-2 / (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 122752-15-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122752-15-2
Multi CAS
No
Molecular Formula
C37H52N8O10
Molecular Weight
768.900000
Exact Mass
768.380640
SMILES
C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26+,27+,30+,31+/m1/s1
InChIKey
CJAORFIPPWIGPG-QXYJMILXSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
21
H-bond acceptors
10
H-bond donors
10
Molar refractivity
199.39
TPSA
301.24

LogP / Solubility

WLOGP
-1.66
MLOGP
-1.4
XLogP3
-1.7
Consensus LogP
-1.59
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
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)
-8.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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