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CAS 3835-52-7 TAXININE molecular structure lightbox
CAS RN: 3835-52-7

TAXININE

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  • Product code: starshine_CAS3835-52-7
  • Purity/Analytical Methods: >99.0%
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3835-52-7 / [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

Standard CAS: 3835-52-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3835-52-7
Multi CAS
Yes
Molecular Formula
C35H42O9
Molecular Weight
606.700000
Exact Mass
606.282883
InChI
InChI=1S/C35H42O9/c1-19-26(39)18-25-31(41-21(3)36)30-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-35(30,8)33(43-23(5)38)32(42-22(4)37)29(19)34(25,6)7/h9-15,25,27,30-33H,2,16-18H2,1,3-8H3/b15-14+/t25-,27-,30-,31+,32+,33-,35+/m0/s1
InChIKey
BAYHEZUZRPMUDM-RZHPVIQDSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.51
Rotatable bonds
6
H-bond acceptors
9
Molar refractivity
161.58
TPSA
122.27

LogP / Solubility

WLOGP
5.32
MLOGP
4.73
XLogP3
4.5
Consensus LogP
4.85
Log S (ESOL)
-6.66
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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