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CAS 59979-61-2 Tagitinin A molecular structure lightbox
CAS RN: 59979-61-2

Tagitinin A

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260608 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS59979-61-2
  • Purity/Analytical Methods: >99.0%
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59979-61-2 / [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate

Standard CAS: 59979-61-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59979-61-2
Multi CAS
Yes
Molecular Formula
C19H28O7
Molecular Weight
368.400000
Exact Mass
368.183503
InChI
InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14-,15-,18+,19+/m0/s1
InChIKey
HREHFPZHVCNOMQ-XNNFIIJVSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
2
Molar refractivity
90.69
TPSA
102.29

LogP / Solubility

WLOGP
1.31
MLOGP
1.17
XLogP3
1.8
Consensus LogP
1.43
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.04

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
9.5

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