CAS RN: 1967815-98-0
D-3
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260615 | 5mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1967815-98-0
- Purity/Analytical Methods: >99.0%
1967815-98-0 / (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
Basic Information
CAS
1967815-98-0
Multi CAS
No
Molecular Formula
C48H47N4O10P
Molecular Weight
870.900000
Exact Mass
870.302981
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@H](CC4=CC=C(C=C4)OP(=O)(O)O)C(=O)O)NC(=O)CC5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C48H47N4O10P/c53-44(31-36-20-23-37-18-10-11-19-38(37)26-36)49-40(27-32-12-4-1-5-13-32)45(54)50-41(28-33-14-6-2-7-15-33)46(55)51-42(29-34-16-8-3-9-17-34)47(56)52-43(48(57)58)30-35-21-24-39(25-22-35)62-63(59,60)61/h1-26,40-43H,27-31H2,(H,49,53)(H,50,54)(H,51,55)(H,52,56)(H,57,58)(H2,59,60,61)/t40-,41-,42-,43-/m1/s1
InChIKey
VSVONENCEIBGNL-MRWFHJSOSA-N
Computed Properties
Structural Parameters
Heavy atom count
63
Aromatic heavy atom count
34
Fraction Csp3
0.19
Rotatable bonds
20
H-bond acceptors
7
H-bond donors
7
Molar refractivity
236.27
TPSA
220.46
LogP / Solubility
WLOGP
4.85
MLOGP
4.35
XLogP3
6.3
Consensus LogP
5.17
Log S (ESOL)
-7.37
Class (ESOL)
Insoluble
Log S (Ali)
-10.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-4.59
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
7.5
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