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CAS 57605-80-8 2,7,11-cembratriene-4,6-diol molecular structure lightbox
CAS RN: 57605-80-8

2,7,11-cembratriene-4,6-diol

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Batchno.20260128 1mg Out of stock Inquiry
  • Product code: starshine_CAS57605-80-8
  • Purity/Analytical Methods: >99.0%
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57605-80-8 / 1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol

Standard CAS: 57605-80-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57605-80-8
Multi CAS
Yes
Molecular Formula
C20H34O2
Molecular Weight
306.500000
Exact Mass
306.255880
InChI
InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7-,17-13-/t18-,19+,20-/m1/s1
InChIKey
RIVKDDXPCFBMOV-KPKOZXNESA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
94.7
TPSA
40.46

LogP / Solubility

WLOGP
4.78
MLOGP
4.22
XLogP3
4
Consensus LogP
4.33
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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