[email protected]
CAS 9076-44-2 Chymostatin, 生物技术级 molecular structure lightbox
CAS RN: 9076-44-2

Chymostatin, 生物技术级

Product Availability

Choose a grade to view its available package options.

2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251008 1mg In stock Inquiry
Batchno.20250501 5mg In stock Inquiry
  • Product code: LINC6352
GET A QUOTE

9076-44-2 / (2S)-2-[[(1S)-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid

Standard CAS: 9076-44-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
9076-44-2
Multi CAS
Yes
Molecular Formula
C31H41N7O6
Molecular Weight
607.700000
Exact Mass
607.311832
InChI
InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23?,24-,25-,26-/m0/s1
InChIKey
MRXDGVXSWIXTQL-HYHFHBMOSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
15
H-bond acceptors
8
H-bond donors
7
Molar refractivity
164.58
TPSA
204.11

LogP / Solubility

WLOGP
0.48
MLOGP
0.47
XLogP3
1.8
Consensus LogP
0.92
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.08

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Customers Also Viewed

Get In Touch

Contact Us