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CAS 14031-37-9 Squalene-2,3-diol molecular structure lightbox
CAS RN: 14031-37-9

Squalene-2,3-diol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260303 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS14031-37-9
  • Purity/Analytical Methods: >99.0%
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14031-37-9 / (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaene-2,3-diol

Standard CAS: 14031-37-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14031-37-9
Multi CAS
No
Molecular Formula
C30H52O2
Molecular Weight
444.700000
Exact Mass
444.396731
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC(C(C)(C)O)O)/C)/C)C
InChI
InChI=1S/C30H52O2/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29(31)30(7,8)32/h14-16,20-21,29,31-32H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+
InChIKey
GRPNWQFOKYUABH-BANQPHDMSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.67
Rotatable bonds
16
H-bond acceptors
2
H-bond donors
2
Molar refractivity
142.93
TPSA
40.46

LogP / Solubility

WLOGP
8.77
MLOGP
7.75
XLogP3
9.3
Consensus LogP
8.61
Log S (ESOL)
-7.07
Class (ESOL)
Insoluble
Log S (Ali)
-9.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.75
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)
0.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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