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CAS 21713-03-1 4-cyclopentylbenzene-1,3-diol molecular structure lightbox
CAS RN: 21713-03-1

4-cyclopentylbenzene-1,3-diol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251030 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21713-03-1
  • Purity/Analytical Methods: >99.0%
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21713-03-1 / 4-cyclopentylbenzene-1,3-diol

Standard CAS: 21713-03-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21713-03-1
Multi CAS
No
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
C1CCC(C1)C2=C(C=C(C=C2)O)O
InChI
InChI=1S/C11H14O2/c12-9-5-6-10(11(13)7-9)8-3-1-2-4-8/h5-8,12-13H,1-4H2
InChIKey
IXMNGROEFGBSGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.98
TPSA
40.46

LogP / Solubility

WLOGP
2.76
MLOGP
2.42
XLogP3
3.2
Consensus LogP
2.79
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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