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CAS 1467083-10-8 Daphnicyclidin I molecular structure lightbox
CAS RN: 1467083-10-8

Daphnicyclidin I

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260527 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1467083-10-8
  • Purity/Analytical Methods: >99.0%
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1467083-10-8 / 22-amino-16,20-dimethyl-4-oxa-14-azahexacyclo[15.4.1.02,7.08,21.012,20.014,19]docosa-1(22),2(7),8(21)-triene-3,9-dione

Standard CAS: 1467083-10-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1467083-10-8
Multi CAS
No
Molecular Formula
C22H26N2O3
Molecular Weight
366.500000
Exact Mass
366.194343
SMILES
CC1CN2CC3CCC(=O)C4=C5C3(C2CC1C(=C5C6=C4CCOC6=O)N)C
InChI
InChI=1S/C22H26N2O3/c1-10-8-24-9-11-3-4-14(25)16-12-5-6-27-21(26)17(12)18-19(16)22(11,2)15(24)7-13(10)20(18)23/h10-11,13,15H,3-9,23H2,1-2H3/t10-,11-,13-,15-,22-/m1/s1
InChIKey
CSQMGFDYNRLDNO-BIXGUHKGSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.64
H-bond acceptors
5
H-bond donors
1
Molar refractivity
99.31
TPSA
72.63

LogP / Solubility

WLOGP
2.09
MLOGP
1.86
XLogP3
0.7
Consensus LogP
1.55
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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