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CAS 39156-67-7 DIHYDROCYTOCHALASIN B molecular structure lightbox
CAS RN: 39156-67-7

DIHYDROCYTOCHALASIN B

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Batchno.20260331 1mg In stock Inquiry
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  • Product code: starshine_CAS39156-67-7
  • Purity/Analytical Methods: >99.0%
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39156-67-7 / 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicos-12-ene-3,21-dione

Standard CAS: 39156-67-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39156-67-7
Multi CAS
Yes
Molecular Formula
C29H39NO5
Molecular Weight
481.600000
Exact Mass
481.282823
InChI
InChI=1S/C29H39NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,31,33H,3,7,9-10,13,15-17H2,1-2H3,(H,30,34)/b14-8+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
InChIKey
WIULKAASLBZREV-RXPQEOCGSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
134.2
TPSA
95.86

LogP / Solubility

WLOGP
3.72
MLOGP
3.3
XLogP3
3.4
Consensus LogP
3.47
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble

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)
-3.02

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
9.5

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