CAS RN: 9025-24-5
Carboxypeptidase B, 生物技术级
Product Availability
Choose a grade to view its available package options.
14 package records10 with current stock4 grade groups
- Product code: LINC6342
9025-24-5 / 4-[[1-[[1-[2-[(1-benzylsulfanyl-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Basic Information
CAS
9025-24-5
Multi CAS
Yes
Molecular Formula
C31H38N4O7S
Molecular Weight
610.700000
Exact Mass
610.246121
InChI
InChI=1S/C31H38N4O7S/c1-20(32-26(36)15-16-27(37)38)28(39)33-21(2)30(41)35-17-9-14-25(35)29(40)34-24(18-22-10-5-3-6-11-22)31(42)43-19-23-12-7-4-8-13-23/h3-8,10-13,20-21,24-25H,9,14-19H2,1-2H3,(H,32,36)(H,33,39)(H,34,40)(H,37,38)
InChIKey
TWURVFFNODFJBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
4
Molar refractivity
161.63
TPSA
161.98
LogP / Solubility
WLOGP
2.04
MLOGP
1.84
XLogP3
2
Consensus LogP
1.96
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
