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CAS 15686-33-6 Biclotymol molecular structure lightbox
CAS RN: 15686-33-6

Biclotymol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260225 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS15686-33-6
  • Purity/Analytical Methods: >99.0%
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15686-33-6 / 4-chloro-2-[(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)methyl]-3-methyl-6-propan-2-ylphenol

Standard CAS: 15686-33-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15686-33-6
Multi CAS
No
Molecular Formula
C21H26Cl2O2
Molecular Weight
381.300000
Exact Mass
380.130986
SMILES
CC1=C(C=C(C(=C1CC2=C(C(=CC(=C2C)Cl)C(C)C)O)O)C(C)C)Cl
InChI
InChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(22)12(5)16(20(14)24)7-17-13(6)19(23)9-15(11(3)4)21(17)25/h8-11,24-25H,7H2,1-6H3
InChIKey
HNOOXWDWUSLXOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
106.69
TPSA
40.46

LogP / Solubility

WLOGP
6.86
MLOGP
6.06
XLogP3
7.4
Consensus LogP
6.77
Log S (ESOL)
-6.62
Class (ESOL)
Insoluble
Log S (Ali)
-7.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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