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CAS 18168-40-6 2-(2-phenylpropan-2-yl)phenol molecular structure lightbox
CAS RN: 18168-40-6

2-(2-phenylpropan-2-yl)phenol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260306 25mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS18168-40-6
  • Purity/Analytical Methods: >99.0%
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18168-40-6 / 2-(2-phenylpropan-2-yl)phenol

Standard CAS: 18168-40-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18168-40-6
Multi CAS
No
Molecular Formula
C15H16O
Molecular Weight
212.290000
Exact Mass
212.120115
SMILES
CC(C)(C1=CC=CC=C1)C2=CC=CC=C2O
InChI
InChI=1S/C15H16O/c1-15(2,12-8-4-3-5-9-12)13-10-6-7-11-14(13)16/h3-11,16H,1-2H3
InChIKey
CJWNFAKWHDOUKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.68
TPSA
20.23

LogP / Solubility

WLOGP
3.72
MLOGP
3.27
XLogP3
4.4
Consensus LogP
3.8
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38

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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