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CAS 176975-26-1 Izonsteride molecular structure lightbox
CAS RN: 176975-26-1

Izonsteride

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2 package records0 with current stock1 grade group
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Batchno.20250221 1mg Out of stock Inquiry
Batchno.20250131 5mg Out of stock Inquiry
  • Product code: starshine_CAS176975-26-1
  • Purity/Analytical Methods: >99.0%
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176975-26-1 / (4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

Standard CAS: 176975-26-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176975-26-1
Multi CAS
No
Molecular Formula
C24H26N2OS2
Molecular Weight
422.600000
Exact Mass
422.148656
SMILES
CCC1=C2C(=CC=C1)SC(=N2)SC3=CC4=C(C=C3)[C@]5(CCC(=O)N([C@@H]5CC4)C)C
InChI
InChI=1S/C24H26N2OS2/c1-4-15-6-5-7-19-22(15)25-23(29-19)28-17-9-10-18-16(14-17)8-11-20-24(18,2)13-12-21(27)26(20)3/h5-7,9-10,14,20H,4,8,11-13H2,1-3H3/t20-,24-/m1/s1
InChIKey
VMGWGDPZHXPFTC-HYBUGGRVSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
121.03
TPSA
33.2

LogP / Solubility

WLOGP
5.83
MLOGP
5.16
XLogP3
6.2
Consensus LogP
5.73
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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