![CAS 5649-07-0 [VAL5]-ANGIOTENSIN II molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5649-07-0.gif)
CAS RN: 5649-07-0
[VAL5]-ANGIOTENSIN II
Product Availability
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8 package records6 with current stock2 grade groups
- Product code: starshine_CAS5649-07-0
- Purity/Analytical Methods: >99.0%
5649-07-0 / 3-amino-4-[[1-[[1-[[1-[[1-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Basic Information
CAS
5649-07-0
Multi CAS
Yes
Molecular Formula
C49H69N13O12
Molecular Weight
1032.200000
Exact Mass
1031.518865
InChI
InChI=1S/C49H69N13O12/c1-26(2)39(60-42(67)33(12-8-18-54-49(51)52)56-41(66)32(50)23-38(64)65)45(70)57-34(20-29-14-16-31(63)17-15-29)43(68)61-40(27(3)4)46(71)58-35(22-30-24-53-25-55-30)47(72)62-19-9-13-37(62)44(69)59-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)
InChIKey
NLPUTBDZNNXHCO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
74
Aromatic heavy atom count
17
Fraction Csp3
0.49
Rotatable bonds
28
H-bond acceptors
13
H-bond donors
13
Molar refractivity
268.02
TPSA
408.84
LogP / Solubility
WLOGP
-1.7
MLOGP
-1.4
XLogP3
-2
Consensus LogP
-1.7
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
Class (SILICOS-IT)
Insoluble
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)
-10.23
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
8.5
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