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CAS 54999-07-4 ERGOLIDE molecular structure lightbox
CAS RN: 54999-07-4

ERGOLIDE

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  • Product code: starshine_CAS54999-07-4
  • Purity/Analytical Methods: >99.0%
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54999-07-4 / [(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate

Standard CAS: 54999-07-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54999-07-4
Multi CAS
Yes
Molecular Formula
C17H22O5
Molecular Weight
306.400000
Exact Mass
306.146724
InChI
InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
InChIKey
JCDZXDWMCKMXFF-MMLVVLEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
77.68
TPSA
69.67

LogP / Solubility

WLOGP
2.04
MLOGP
1.81
XLogP3
1.7
Consensus LogP
1.85
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5.5

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