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CAS 942145-77-9 Azepino[4,5-b]indole-5-carboxylic acid, 1,2,3,6-tetrahydro-1,1-dimethyl-, 1-methylethyl ester molecular structure lightbox
CAS RN: 942145-77-9

Azepino[4,5-b]indole-5-carboxylic acid, 1,2,3,6-tetrahydro-1,1-dimethyl-, 1-methylethyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260628 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS942145-77-9
  • Purity/Analytical Methods: >99.0%
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942145-77-9 / propan-2-yl 1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate

Standard CAS: 942145-77-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
942145-77-9
Multi CAS
No
Molecular Formula
C18H22N2O2
Molecular Weight
298.400000
Exact Mass
298.168128
InChI
InChI=1S/C18H22N2O2/c1-11(2)22-17(21)13-9-19-10-18(3,4)15-12-7-5-6-8-14(12)20-16(13)15/h5-9,11,19-20H,10H2,1-4H3
InChIKey
LWOPKUFMTHTYQL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.39
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
88.53
TPSA
54.12

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
3.8
Consensus LogP
3.36
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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