[email protected]
CAS 1668565-74-9 IDO-IN-2 molecular structure lightbox
CAS RN: 1668565-74-9

IDO-IN-2

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250820 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1668565-74-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1668565-74-9 / 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea

Standard CAS: 1668565-74-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1668565-74-9
Multi CAS
No
Molecular Formula
C29H35N7O
Molecular Weight
497.600000
Exact Mass
497.290309
SMILES
CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C3=CC=CC=C3C4=NNN=N4)N(CC(C)C)CC(C)C
InChI
InChI=1S/C29H35N7O/c1-19(2)17-36(18-20(3)4)27-15-12-22(24-8-6-7-9-25(24)28-32-34-35-33-28)16-26(27)31-29(37)30-23-13-10-21(5)11-14-23/h6-16,19-20H,17-18H2,1-5H3,(H2,30,31,37)(H,32,33,34,35)
InChIKey
CJNMMPAEIYFQIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
23
Fraction Csp3
0.31
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
150.76
TPSA
98.83

LogP / Solubility

WLOGP
6.6
MLOGP
5.85
XLogP3
6.5
Consensus LogP
6.32
Log S (ESOL)
-6.95
Class (ESOL)
Insoluble
Log S (Ali)
-8.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Customers Also Viewed

Get In Touch

Contact Us