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CAS 474-67-9 BRASSICASTEROL molecular structure lightbox
CAS RN: 474-67-9

BRASSICASTEROL

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  • Product code: starshine_CAS474-67-9
  • Purity/Analytical Methods: >99.0%
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474-67-9 / 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 474-67-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
474-67-9
Multi CAS
Yes
Molecular Formula
C28H46O
Molecular Weight
398.700000
Exact Mass
398.354866
InChI
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
InChIKey
OILXMJHPFNGGTO-ZAUYPBDWSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
123.51
TPSA
20.23

LogP / Solubility

WLOGP
7.41
MLOGP
6.55
XLogP3
8
Consensus LogP
7.32
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-8.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
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)
0.11

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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