CAS RN: 37682-72-7
ANTIPAIN, DIHYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: starshine_CAS37682-72-7
- Purity/Analytical Methods: >99.0%
37682-72-7 / 2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methylbutanoyl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid;dihydrochloride
Basic Information
CAS
37682-72-7
Multi CAS
Yes
Molecular Formula
C27H46CL2N10O6
Molecular Weight
677.600000
Exact Mass
676.297885
InChI
InChI=1S/C27H44N10O6.2ClH/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17;;/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43);2*1H/t18?,19-,20?,21-;;/m0../s1
InChIKey
YAHXZYICKJUJEO-BXLPLHKWSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
19
H-bond acceptors
8
H-bond donors
9
Molar refractivity
176.11
TPSA
282.5
LogP / Solubility
WLOGP
-0.87
MLOGP
-0.71
XLogP3
-0.87
Consensus LogP
-0.82
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
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)
-7.47
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
Customers Also Viewed
-
-
-
-
-
6-Acetonyldihydrosanguinarine
- CAS RN: 37687-34-6
- Product Code: starshine_CAS37687-34-6
- Purity/Analytical method: >99.0%
-
