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CAS 396073-89-5 BN82002 HYDROCHLORIDE SALT molecular structure lightbox
CAS RN: 396073-89-5

BN82002 HYDROCHLORIDE SALT

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260420 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS396073-89-5
  • Purity/Analytical Methods: >99.0%
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396073-89-5 / 4-(dimethylamino)-2-methoxy-6-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]phenol

Standard CAS: 396073-89-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
396073-89-5
Multi CAS
Yes
Molecular Formula
C19H25N3O4
Molecular Weight
359.400000
Exact Mass
359.184506
InChI
InChI=1S/C19H25N3O4/c1-20(2)17-11-15(19(23)18(12-17)26-4)13-21(3)10-9-14-5-7-16(8-6-14)22(24)25/h5-8,11-12,23H,9-10,13H2,1-4H3
InChIKey
GOKYHQGRIIXMNE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
102.12
TPSA
79.08

LogP / Solubility

WLOGP
3.05
MLOGP
2.7
XLogP3
3.3
Consensus LogP
3.02
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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