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CAS 6713-27-5 Moronic Acid molecular structure lightbox
CAS RN: 6713-27-5

Moronic Acid

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Batchno.20251107 1mg Out of stock Inquiry
  • Product code: ICTM2610
  • Purity/Analytical Methods: >96.0%(HPLC)
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6713-27-5 / (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid

Standard CAS: 6713-27-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6713-27-5
Multi CAS
Yes
Molecular Formula
C30H46O3
Molecular Weight
454.700000
Exact Mass
454.344695
InChI
InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1
InChIKey
UMYJVVZWBKIXQQ-QALSDZMNSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
131.68
TPSA
54.37

LogP / Solubility

WLOGP
7.44
MLOGP
6.58
XLogP3
7.4
Consensus LogP
7.14
Log S (ESOL)
-7.28
Class (ESOL)
Insoluble
Log S (Ali)
-8.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.91
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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