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CAS 1454651-63-8 (S)-2-(4-(2-amino-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)piperazin-1-yl)ethan-1-ol molecular structure lightbox
CAS RN: 1454651-63-8

(S)-2-(4-(2-amino-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)piperazin-1-yl)ethan-1-ol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250113 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1454651-63-8
  • Purity/Analytical Methods: >99.0%
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1454651-63-8 / 2-[4-[(6S)-2-amino-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol

Standard CAS: 1454651-63-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1454651-63-8
Multi CAS
No
Molecular Formula
C18H29N3O2
Molecular Weight
319.400000
Exact Mass
319.225977
SMILES
COC1=C(C=CC2=C1CCC[C@@H](C2)N3CCN(CC3)CCO)N
InChI
InChI=1S/C18H29N3O2/c1-23-18-16-4-2-3-15(13-14(16)5-6-17(18)19)21-9-7-20(8-10-21)11-12-22/h5-6,15,22H,2-4,7-13,19H2,1H3/t15-/m0/s1
InChIKey
HMMXKBHUBMUIFA-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
92.94
TPSA
61.96

LogP / Solubility

WLOGP
1.13
MLOGP
1.01
XLogP3
1.5
Consensus LogP
1.21
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-3.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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