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CAS 20410-95-1 6 alpha-naloxol molecular structure lightbox
CAS RN: 20410-95-1

6 alpha-naloxol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250414 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20410-95-1
  • Purity/Analytical Methods: >99.0%
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20410-95-1 / (4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

Standard CAS: 20410-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20410-95-1
Multi CAS
No
Molecular Formula
C19H23NO4
Molecular Weight
329.400000
Exact Mass
329.162708
SMILES
C=CCN1CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)O
InChI
InChI=1S/C19H23NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,13-14,17,21-23H,1,5-10H2/t13-,14+,17-,18-,19+/m0/s1
InChIKey
HMWHERQFMBEHNG-AQQQZIQISA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
88.27
TPSA
73.16

LogP / Solubility

WLOGP
1.09
MLOGP
0.98
XLogP3
-0.5
Consensus LogP
0.52
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.95
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.95

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
9

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