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CAS 53760-20-6 CYTOCHALASIN J molecular structure lightbox
CAS RN: 53760-20-6

CYTOCHALASIN J

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  • Product code: starshine_CAS53760-20-6
  • Purity/Analytical Methods: >99.0%
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53760-20-6 / (2R,5R,7S,11R,12S,14S,15R,16S)-16-benzyl-2,5,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one

Standard CAS: 53760-20-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53760-20-6
Multi CAS
Yes
Molecular Formula
C28H37NO4
Molecular Weight
451.600000
Exact Mass
451.272259
InChI
InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-25,30-31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,21-,22-,23+,24-,25+,27-,28+/m0/s1
InChIKey
UKQNIEMKORIOQM-RPSWBRMKSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
129.11
TPSA
89.79

LogP / Solubility

WLOGP
3.17
MLOGP
2.82
XLogP3
2.8
Consensus LogP
2.93
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23

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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