![CAS 1161002-05-6 (3aS*,4R*,9bR*)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-3H-cyclopenta[c]quinoline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1161002-05-6.gif)
CAS RN: 1161002-05-6
(3aS*,4R*,9bR*)-4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-3H-cyclopenta[c]quinoline
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1161002-05-6
- Purity/Analytical Methods: >99.0%
1161002-05-6 / (3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
G-15 | (3aR,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline | GPER antagonist
Basic Information
CAS
1161002-05-6
Multi CAS
Yes
Molecular Formula
C19H16BrNO2
Molecular Weight
370.200000
Exact Mass
369.036440
SMILES
C1C=C[C@@H]2[C@H]1[C@@H](NC3=CC=CC=C23)C4=CC5=C(C=C4Br)OCO5
InChI
InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1
InChIKey
YOLTZIVRJAPVPH-MJLGCCKJSA-N
Synonyms
G-15
(3aR,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
GPER antagonist
DTXSID60360596
CHEBI:156295
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
93.06
TPSA
30.49
LogP / Solubility
WLOGP
5
MLOGP
4.42
XLogP3
4.9
Consensus LogP
4.77
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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![CAS 1161404-71-2 N-[(1R)-2′-amino-3,3′-dibromo-4,4′,6,6′-tetrakis(trifluoromethyl)[1,1′-biphenyl]-2-yl]-P,P-diphenyl-Phosphinous amide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1161404-71-2.gif)