[email protected]
CAS 1099644-42-4 ITD-1 molecular structure lightbox
CAS RN: 1099644-42-4

ITD-1

Product Availability

Choose a grade to view its available package options.

10 package records10 with current stock4 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250627 100mg In stock Inquiry
Batchno.20250130 10mg In stock Inquiry
Batchno.20251110 50mg In stock Inquiry
Batchno.20250206 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250524 5mg / 10mg / 50mg / 100mg Confirm by inquiry Shanghai 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260311 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250224 10mg In stock Shanghai, Wuhan Inquiry
Batchno.20250313 1mg In stock Shanghai, Wuhan Inquiry
Batchno.20251122 50mg In stock Shanghai Inquiry
Batchno.20260124 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1099644-42-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1099644-42-4 / ethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

ITD-1 | ITD 1 | ethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

Standard CAS: 1099644-42-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1099644-42-4
Multi CAS
Yes
Molecular Formula
C27H29NO3
Molecular Weight
415.500000
Exact Mass
415.214744
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C27H29NO3/c1-5-31-26(30)23-17(2)28-21-15-27(3,4)16-22(29)25(21)24(23)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-14,24,28H,5,15-16H2,1-4H3
InChIKey
ULFUJLFTRWWLPO-UHFFFAOYSA-N
Synonyms
ITD-1 ITD 1 ethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate Ethyl 4-([1,1'-biphenyl]-4-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate ITD1

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
122.14
TPSA
55.4

LogP / Solubility

WLOGP
5.52
MLOGP
4.88
XLogP3
5.3
Consensus LogP
5.23
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Customers Also Viewed

Get In Touch

Contact Us