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CAS 1988-89-2 1-(P-HYDROXYPHENYL)1-PHENYLETHANE molecular structure lightbox
CAS RN: 1988-89-2

1-(P-HYDROXYPHENYL)1-PHENYLETHANE

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  • Product code: starshine_CAS1988-89-2
  • Purity/Analytical Methods: >99.0%
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1988-89-2 / 4-(1-phenylethyl)phenol

Standard CAS: 1988-89-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1988-89-2
Multi CAS
No
Molecular Formula
C14H14O
Molecular Weight
198.260000
Exact Mass
198.104465
SMILES
CC(C1=CC=CC=C1)C2=CC=C(C=C2)O
InChI
InChI=1S/C14H14O/c1-11(12-5-3-2-4-6-12)13-7-9-14(15)10-8-13/h2-11,15H,1H3
InChIKey
XHASMJXNUHCHBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
62.07
TPSA
20.23

LogP / Solubility

WLOGP
3.54
MLOGP
3.12
XLogP3
3.5
Consensus LogP
3.39
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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