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CAS 29194-89-6 CHEMBRDG-BB 4010638 molecular structure lightbox
CAS RN: 29194-89-6

CHEMBRDG-BB 4010638

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250725 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS29194-89-6
  • Purity/Analytical Methods: >99.0%
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29194-89-6 / 3-(azepan-1-yl)propan-1-ol

Standard CAS: 29194-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29194-89-6
Multi CAS
No
Molecular Formula
C9H19NO
Molecular Weight
157.250000
Exact Mass
157.146664
InChI
InChI=1S/C9H19NO/c11-9-5-8-10-6-3-1-2-4-7-10/h11H,1-9H2
InChIKey
KXFQCMKAQXWNSL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.61
TPSA
23.47

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1.1
Consensus LogP
1.14
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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