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CAS 39089-30-0 KARAKOLINE molecular structure lightbox
CAS RN: 39089-30-0

KARAKOLINE

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260308 10mg In stock Shanghai Inquiry
Batchno.20260228 25mg In stock Shanghai Inquiry
Batchno.20260618 50mg Out of stock Inquiry
Batchno.20260314 5mg Out of stock Inquiry
  • Product code: starshine_CAS39089-30-0
  • Purity/Analytical Methods: >99.0%
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39089-30-0 / 11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol

Standard CAS: 39089-30-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39089-30-0
Multi CAS
Yes
Molecular Formula
C22H35NO4
Molecular Weight
377.500000
Exact Mass
377.256609
InChI
InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13+,14+,15?,16+,17?,18+,19?,20+,21+,22-/m1/s1
InChIKey
HKQZUYOVMYOFIT-DAKPKMGASA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
99.87
TPSA
73.16

LogP / Solubility

WLOGP
1.25
MLOGP
1.12
XLogP3
1.1
Consensus LogP
1.16
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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