![CAS 119348-12-8 Butanoic acid, 4-[2-[[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/119348-12-8.gif)
CAS RN: 119348-12-8
Butanoic acid, 4-[2-[[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260208 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS119348-12-8
- Purity/Analytical Methods: >99.0%
119348-12-8 / 4-[2-[[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid
5|A-reductase-IN-1 | 5alpha-reductase-IN-1 | 4-[2-[[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic Acid
Basic Information
CAS
119348-12-8
Multi CAS
No
Molecular Formula
C31H37NO5
Molecular Weight
503.600000
Exact Mass
503.267173
SMILES
CC1=C(C=CC(=C1C)OC(C)C2=CC=C(C=C2)CC(C)C)C(=O)NC3=CC=CC=C3OCCCC(=O)O
InChI
InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)
InChIKey
XWNSOVPLENXWNU-UHFFFAOYSA-N
Synonyms
5|A-reductase-IN-1
5alpha-reductase-IN-1
4-[2-[[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic Acid
5??-reductase-IN-1
5(alpha)-reductase-IN-1
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
146.7
TPSA
84.86
LogP / Solubility
WLOGP
7.14
MLOGP
6.32
XLogP3
6.8
Consensus LogP
6.75
Log S (ESOL)
-7.03
Class (ESOL)
Insoluble
Log S (Ali)
-8.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.72
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
4.5
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