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CAS 545-48-2 Erythrodiol molecular structure lightbox
CAS RN: 545-48-2

Erythrodiol

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  • Product code: starshine_CAS545-48-2
  • Purity/Analytical Methods: >99.0%
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545-48-2 / (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

Standard CAS: 545-48-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
545-48-2
Multi CAS
Yes
Molecular Formula
C30H50O2
Molecular Weight
442.700000
Exact Mass
442.381081
InChI
InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
InChIKey
PSZDOEIIIJFCFE-OSQDELBUSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.93
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
132.13
TPSA
40.46

LogP / Solubility

WLOGP
7.14
MLOGP
6.31
XLogP3
7.6
Consensus LogP
7.02
Log S (ESOL)
-7.02
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.59
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)
-0.35

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
7.5

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