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CAS 469-59-0 Jervine molecular structure lightbox
CAS RN: 469-59-0

Jervine

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6 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260330 100mg Out of stock Inquiry
Batchno.20250213 10mg In stock Shanghai Inquiry
Batchno.20250716 1g Out of stock Inquiry
Batchno.20260102 1mg In stock Shanghai Inquiry
Batchno.20260128 250mg Out of stock Inquiry
Batchno.20250324 5mg In stock Shanghai Inquiry
  • Product code: ICTJ0009
  • Purity/Analytical Methods: >97.0%(HPLC)
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469-59-0 / (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one

Standard CAS: 469-59-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
469-59-0
Multi CAS
Yes
Molecular Formula
C27H39NO3
Molecular Weight
425.600000
Exact Mass
425.292994
InChI
InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1
InChIKey
CLEXYFLHGFJONT-DNMILWOZSA-N

Physical Properties

Melting Point
243.5-244.5 °C
Physical Description
Solid; [Merck Index]
Appearance
NEEDLES FROM METHANOL + WATER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.81
H-bond acceptors
4
H-bond donors
2
Molar refractivity
120.42
TPSA
58.56

LogP / Solubility

WLOGP
4.18
MLOGP
3.71
XLogP3
2.9
Consensus LogP
3.6
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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