[email protected]
CAS 220060-39-9 KF31327 molecular structure lightbox
CAS RN: 220060-39-9

KF31327

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250417 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS220060-39-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

220060-39-9 / 3-ethyl-8-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-1H-imidazo[4,5-g]quinazoline-2-thione

Standard CAS: 220060-39-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220060-39-9
Multi CAS
No
Molecular Formula
C24H28N6OS
Molecular Weight
448.600000
Exact Mass
448.204531
SMILES
CCN1C2=C(C=C3C(=C2)N=CN=C3NCC4=CC=CC=C4N5CCC(CC5)CO)NC1=S
InChI
InChI=1S/C24H28N6OS/c1-2-30-22-12-19-18(11-20(22)28-24(30)32)23(27-15-26-19)25-13-17-5-3-4-6-21(17)29-9-7-16(14-31)8-10-29/h3-6,11-12,15-16,31H,2,7-10,13-14H2,1H3,(H,28,32)(H,25,26,27)
InChIKey
NMKUPEWPVORTPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
19
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
131.68
TPSA
82

LogP / Solubility

WLOGP
4.48
MLOGP
3.97
XLogP3
3.3
Consensus LogP
3.92
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Customers Also Viewed

Get In Touch

Contact Us