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CAS 57672-78-3 1β－Dehydroxybaccatin IV molecular structure lightbox
CAS RN: 57672-78-3

1β－Dehydroxybaccatin IV

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Batchno.20250413 1mg Out of stock Inquiry
  • Product code: starshine_CAS57672-78-3
  • Purity/Analytical Methods: >99.0%
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57672-78-3 / [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11,12-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate

Standard CAS: 57672-78-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57672-78-3
Multi CAS
Yes
Molecular Formula
C32H44O13
Molecular Weight
636.700000
Exact Mass
636.278191
InChI
InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(42-17(4)35)28-31(10,23(41-16(3)34)12-24-32(28,13-39-24)45-20(7)38)29(44-19(6)37)27(43-18(5)36)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22-,23-,24+,26+,27+,28-,29-,31+,32-/m0/s1
InChIKey
GHSKUVKACGPNGN-CZYGJQDOSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
13
Molar refractivity
152.81
TPSA
167.03

LogP / Solubility

WLOGP
2.75
MLOGP
2.47
XLogP3
1.7
Consensus LogP
2.31
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.65

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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