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CAS 2013537-81-8 1αH,5αH-guaia-6-ene-4β,10β-diol molecular structure lightbox
CAS RN: 2013537-81-8

1αH,5αH-guaia-6-ene-4β,10β-diol

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4 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250615 5mg / 10mg Out of stock 15 business days Inquiry
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  • Product code: starshine_CAS2013537-81-8
  • Purity/Analytical Methods: >99.0%
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2013537-81-8 / (1S,3aR,4S,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol

Standard CAS: 2013537-81-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2013537-81-8
Multi CAS
No
Molecular Formula
C15H26O2
Molecular Weight
238.370000
Exact Mass
238.193280
SMILES
CC(C)C1=C[C@@H]2[C@@H](CC[C@]2(C)O)[C@@](CC1)(C)O
InChI
InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13-,14+,15+/m1/s1
InChIKey
IWQURBSTAIRNAE-KBXIAJHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.62
TPSA
40.46

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
2.1
Consensus LogP
2.51
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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