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CAS 1316755-16-4 EMA401 molecular structure lightbox
CAS RN: 1316755-16-4

EMA401

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250125 5mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-038817
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1316755-16-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1316755-16-4 / (3S)-2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Standard CAS: 1316755-16-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1316755-16-4
Multi CAS
No
Molecular Formula
C32H29NO5
Molecular Weight
507.600000
Exact Mass
507.204573
SMILES
COC1=C(C2=C(CN([C@@H](C2)C(=O)O)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)OCC5=CC=CC=C5
InChI
InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
InChIKey
GHBCIXGRCZIPNQ-MHZLTWQESA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
144.17
TPSA
76.07

LogP / Solubility

WLOGP
5.44
MLOGP
4.83
XLogP3
5.6
Consensus LogP
5.29
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5

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