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CAS 75567-37-2 Ingenol mebutate molecular structure lightbox
CAS RN: 75567-37-2

Ingenol mebutate

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260104 1mg / 5mg / 10mg / 25mg Confirm by inquiry Shanghai, Hebei 5-7 business days Inquiry
  • Product code: starshine_CAS75567-37-2
  • Purity/Analytical Methods: >99.0%
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75567-37-2 / [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate

Standard CAS: 75567-37-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
75567-37-2
Multi CAS
Yes
Molecular Formula
C25H34O6
Molecular Weight
430.500000
Exact Mass
430.235539
InChI
InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1
InChIKey
VDJHFHXMUKFKET-WDUFCVPESA-N

Physical Properties

Appearance
White to pale yellow crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.68
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
114.67
TPSA
104.06

LogP / Solubility

WLOGP
2.33
MLOGP
2.08
XLogP3
2
Consensus LogP
2.14
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

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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