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CAS 780757-88-2 ICG-001 molecular structure lightbox
CAS RN: 780757-88-2

ICG-001

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251129 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong, Chongqing Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251206 100mg In stock Shanghai Inquiry
Batchno.20250212 250mg In stock Shanghai Inquiry
Batchno.20250326 25mg In stock Shanghai Inquiry
Batchno.20260320 50mg In stock Shanghai Inquiry
  • Product code: SSC-187597
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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: 0.25g
  • 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 780757-88-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

780757-88-2 / (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

Standard CAS: 780757-88-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
780757-88-2
Multi CAS
Yes
Molecular Formula
C33H32N4O4
Molecular Weight
548.600000
Exact Mass
548.242356
InChI
InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1
InChIKey
HQWTUOLCGKIECB-XZWHSSHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
22
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
155.6
TPSA
93.19

LogP / Solubility

WLOGP
4.27
MLOGP
3.8
XLogP3
4.1
Consensus LogP
4.06
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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