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CAS 2468-21-5 Catharanthine molecular structure lightbox
CAS RN: 2468-21-5

Catharanthine

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250531 100mg In stock Shanghai Inquiry
Batchno.20251031 1g In stock Shanghai, Tianjin Inquiry
Batchno.20251217 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250530 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS2468-21-5
  • Purity/Analytical Methods: >99.0%
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2468-21-5 / methyl (1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

Standard CAS: 2468-21-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2468-21-5
Multi CAS
No
Molecular Formula
C21H24N2O2
Molecular Weight
336.400000
Exact Mass
336.183778
SMILES
CCC1=CC2C[C@]3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
InChI
InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
InChIKey
CMKFQVZJOWHHDV-NQZBTDCJSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.48
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
97.54
TPSA
45.33

LogP / Solubility

WLOGP
3.18
MLOGP
2.81
XLogP3
2.8
Consensus LogP
2.93
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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
No
Log Kp (skin permeation)
-2.52

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
10

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