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CAS 197890-44-1 GW311616A molecular structure lightbox
CAS RN: 197890-44-1

GW311616A

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250118 1mg / 2mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS197890-44-1
  • Purity/Analytical Methods: >99.0%
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197890-44-1 / (3aR,6S,6aS)-4-methylsulfonyl-1-[(E)-4-piperidin-1-ylbut-2-enoyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

Standard CAS: 197890-44-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
197890-44-1
Multi CAS
No
Molecular Formula
C19H32ClN3O4S
Molecular Weight
434.000000
Exact Mass
433.180205
SMILES
CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)/C=C/CN3CCCCC3)N(C1=O)S(=O)(=O)C.Cl
InChI
InChI=1S/C19H31N3O4S.ClH/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20;/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3;1H/b8-7+;/t15-,17+,18-;/m1./s1
InChIKey
UFCZUKYPBPXODT-OFTZGUNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.79
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.6
TPSA
78

LogP / Solubility

WLOGP
1.49
MLOGP
1.34
XLogP3
1.49
Consensus LogP
1.44
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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