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CAS 191349-10-7 19,20-Epoxycytochalasin D molecular structure lightbox
CAS RN: 191349-10-7

19,20-Epoxycytochalasin D

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Batchno.20250408 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS191349-10-7
  • Purity/Analytical Methods: >99.0%
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191349-10-7 / [(1R,2S,6R,8S,10E,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate

Standard CAS: 191349-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191349-10-7
Multi CAS
No
Molecular Formula
C30H37NO7
Molecular Weight
523.600000
Exact Mass
523.257003
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](C4C(O4)[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC5=CC=CC=C5)C)O
InChI
InChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15-16,20-24,26-27,33,36H,3,10,14H2,1-2,4-5H3,(H,31,35)/b13-9+/t15-,16+,20-,21-,22-,23+,24?,26?,27+,29-,30-/m0/s1
InChIKey
WHJRAYUHVRYTTH-SJPOVNCESA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
138.57
TPSA
125.46

LogP / Solubility

WLOGP
2.13
MLOGP
1.91
XLogP3
1.9
Consensus LogP
1.98
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.4

Drug-likeness / Medicinal Chemistry

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

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