CAS RN: 177262-32-7
Aglain B
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250718 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS177262-32-7
- Purity/Analytical Methods: >99.0%
177262-32-7 / N-[(2S)-1-[(1R,9R,10R,11S,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide
Basic Information
CAS
177262-32-7
Multi CAS
No
Molecular Formula
C36H42N2O8
Molecular Weight
630.700000
Exact Mass
630.294116
SMILES
CCC(C)C(=O)N[C@@H]1CCCN1C(=O)[C@H]2[C@@H]([C@]3([C@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C36H42N2O8/c1-6-21(2)32(39)37-28-13-10-18-38(28)33(40)31-29(22-11-8-7-9-12-22)36(23-14-16-24(43-3)17-15-23)34(41)35(31,42)30-26(45-5)19-25(44-4)20-27(30)46-36/h7-9,11-12,14-17,19-21,28-29,31,34,41-42H,6,10,13,18H2,1-5H3,(H,37,39)/t21?,28-,29-,31+,34-,35-,36-/m0/s1
InChIKey
KPCVKSYNYMIDEN-CQDAKBOLSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
169.76
TPSA
126.79
LogP / Solubility
WLOGP
4.07
MLOGP
3.64
XLogP3
4.2
Consensus LogP
3.97
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-7.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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