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CAS 3910-58-5 CHEMBRDG-BB 4022333 molecular structure lightbox
CAS RN: 3910-58-5

CHEMBRDG-BB 4022333

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250206 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS3910-58-5
  • Purity/Analytical Methods: >99.0%
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3910-58-5 / N-[(4-methoxyphenyl)methyl]butan-1-amine

Standard CAS: 3910-58-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3910-58-5
Multi CAS
No
Molecular Formula
C12H19NO
Molecular Weight
193.280000
Exact Mass
193.146664
InChI
InChI=1S/C12H19NO/c1-3-4-9-13-10-11-5-7-12(14-2)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3
InChIKey
IBTNQSONKQDXNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.61
TPSA
21.26

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.5
Consensus LogP
2.45
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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