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CAS 88478-14-2 Heynic acid molecular structure lightbox
CAS RN: 88478-14-2

Heynic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260628 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS88478-14-2
  • Purity/Analytical Methods: >99.0%
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88478-14-2 / (2R)-2-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-6-methyl-5-methylideneheptanoic acid

Standard CAS: 88478-14-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88478-14-2
Multi CAS
No
Molecular Formula
C31H50O3
Molecular Weight
470.700000
Exact Mass
470.375995
InChI
InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(26(33)34)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/t21-,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1
InChIKey
TZRLDIJWYDXJHB-BEBSAZIKSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.9
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
137.23
TPSA
57.53

LogP / Solubility

WLOGP
7.48
MLOGP
6.61
XLogP3
8.9
Consensus LogP
7.66
Log S (ESOL)
-7.07
Class (ESOL)
Insoluble
Log S (Ali)
-8.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.65
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)
-0.28

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
10

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