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CAS 22144-77-0 CYTOCHALASIN D molecular structure lightbox
CAS RN: 22144-77-0

CYTOCHALASIN D

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  • Product code: starshine_CAS22144-77-0
  • Purity/Analytical Methods: >99.0%
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22144-77-0 / [(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

Standard CAS: 22144-77-0 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
22144-77-0
Multi CAS
No
Molecular Formula
C30H37NO6
Molecular Weight
507.600000
Exact Mass
507.262088
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
InChI
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1
InChIKey
SDZRWUKZFQQKKV-JHADDHBZSA-N

Physical Properties

Melting Point
491 to 500 °F (decomposes) (NTP, 1992) 267-271 °C
Physical Description
Cytochalasin d appears as needles or fluffy white powder. (NTP, 1992) Solid; [HSDB] White solid; [CAMEO] White powder
Appearance
NEEDLES FROM ACETONE-PETROLEUM ETHER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
139.05
TPSA
112.93

LogP / Solubility

WLOGP
2.92
MLOGP
2.6
XLogP3
2.7
Consensus LogP
2.74
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
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
Yes
Log Kp (skin permeation)
-3.75

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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