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CAS 204067-45-8 FR194738 free base molecular structure lightbox
CAS RN: 204067-45-8

FR194738 free base

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Batchno.20260630 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS204067-45-8
  • Purity/Analytical Methods: >99.0%
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204067-45-8 / (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-methyl-2-(thiophen-3-ylmethoxy)propoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

Standard CAS: 204067-45-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204067-45-8
Multi CAS
No
Molecular Formula
C27H37NO2S
Molecular Weight
439.700000
Exact Mass
439.254501
SMILES
CCN(C/C=C/C#CC(C)(C)C)CC1=CC(=CC=C1)OCC(C)(C)OCC2=CSC=C2
InChI
InChI=1S/C27H37NO2S/c1-7-28(16-10-8-9-15-26(2,3)4)19-23-12-11-13-25(18-23)29-22-27(5,6)30-20-24-14-17-31-21-24/h8,10-14,17-18,21H,7,16,19-20,22H2,1-6H3/b10-8+
InChIKey
FQZFIVOMFHKBCE-CSKARUKUSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
11
Fraction Csp3
0.48
Rotatable bonds
11
H-bond acceptors
4
Molar refractivity
132.45
TPSA
21.7

LogP / Solubility

WLOGP
6.55
MLOGP
5.79
XLogP3
6.3
Consensus LogP
6.21
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-7.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.27
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)
-0.75

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
2.5

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