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CAS 1401708-83-5 Dihexa molecular structure lightbox
CAS RN: 1401708-83-5

Dihexa

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250315 2mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1401708-83-5
  • Purity/Analytical Methods: >99.0%
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1401708-83-5 / (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide

Standard CAS: 1401708-83-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1401708-83-5
Multi CAS
No
Molecular Formula
C27H44N4O5
Molecular Weight
504.700000
Exact Mass
504.331171
SMILES
CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCCCC(=O)N
InChI
InChI=1S/C27H44N4O5/c1-4-6-8-12-24(34)30-22(18-20-13-15-21(32)16-14-20)26(35)31-25(19(3)5-2)27(36)29-17-10-7-9-11-23(28)33/h13-16,19,22,25,32H,4-12,17-18H2,1-3H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t19-,22-,25-/m0/s1
InChIKey
XEUVNVNAVKZSPT-JTJYXVOQSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
18
H-bond acceptors
5
H-bond donors
5
Molar refractivity
139.94
TPSA
150.62

LogP / Solubility

WLOGP
2.69
MLOGP
2.41
XLogP3
2.3
Consensus LogP
2.47
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.89

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
5.5

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