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CAS 180894-20-6 (S)-2-((S)-2-Amino-3-(1H-imidazol-5-yl)propanamido)-5-guanidinopentanoic acid hydrochloride molecular structure lightbox
CAS RN: 180894-20-6

(S)-2-((S)-2-Amino-3-(1H-imidazol-5-yl)propanamido)-5-guanidinopentanoic acid hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260507 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS180894-20-6
  • Purity/Analytical Methods: >99.0%
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180894-20-6 / (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;hydrochloride

Standard CAS: 180894-20-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180894-20-6
Multi CAS
No
Molecular Formula
C12H22ClN7O3
Molecular Weight
347.800000
Exact Mass
347.147265
SMILES
C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N.Cl
InChI
InChI=1S/C12H21N7O3.ClH/c13-8(4-7-5-16-6-18-7)10(20)19-9(11(21)22)2-1-3-17-12(14)15;/h5-6,8-9H,1-4,13H2,(H,16,18)(H,19,20)(H,21,22)(H4,14,15,17);1H/t8-,9-;/m0./s1
InChIKey
KQULCPVKCZGOEY-OZZZDHQUSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
6
Molar refractivity
86.99
TPSA
185.5

LogP / Solubility

WLOGP
-1.68
MLOGP
-1.46
XLogP3
-1.68
Consensus LogP
-1.61
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.03

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
3.5

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