CAS RN: 141205-32-5
microcolin B
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250427 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS141205-32-5
- Purity/Analytical Methods: >99.0%
141205-32-5 / [(2R,3S)-4-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-3-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate
Basic Information
CAS
141205-32-5
Multi CAS
No
Molecular Formula
C39H65N5O8
Molecular Weight
732.000000
Exact Mass
731.483314
SMILES
CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(=O)[C@H]([C@@H](C)OC(=O)C)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2[C@H](C=CC2=O)C
InChI
InChI=1S/C39H65N5O8/c1-13-14-16-25(6)22-26(7)37(49)41(11)31(21-23(2)3)35(47)40-36(48)34(28(9)52-29(10)45)42(12)33(24(4)5)39(51)43-20-15-17-30(43)38(50)44-27(8)18-19-32(44)46/h18-19,23-28,30-31,33-34H,13-17,20-22H2,1-12H3,(H,40,47,48)/t25-,26-,27+,28-,30+,31+,33+,34+/m1/s1
InChIKey
QBUSATFFOUNQGV-APCQCXEZSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Fraction Csp3
0.77
Rotatable bonds
18
H-bond acceptors
9
H-bond donors
1
Molar refractivity
198.23
TPSA
153.71
LogP / Solubility
WLOGP
3.94
MLOGP
3.53
XLogP3
6
Consensus LogP
4.49
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.84
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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