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CAS 167758-58-9 [4-(2-METHYLIMIDAZOL-1-YL)PHENYL]METHANOL molecular structure lightbox
CAS RN: 167758-58-9

[4-(2-METHYLIMIDAZOL-1-YL)PHENYL]METHANOL

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Batchno.20260228 10g Out of stock Inquiry
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  • Product code: starshine_CAS167758-58-9
  • Purity/Analytical Methods: >99.0%
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167758-58-9 / [4-(2-methylimidazol-1-yl)phenyl]methanol

Standard CAS: 167758-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
167758-58-9
Multi CAS
No
Molecular Formula
C11H12N2O
Molecular Weight
188.230000
Exact Mass
188.094963
SMILES
CC1=NC=CN1C2=CC=C(C=C2)CO
InChI
InChI=1S/C11H12N2O/c1-9-12-6-7-13(9)11-4-2-10(8-14)3-5-11/h2-7,14H,8H2,1H3
InChIKey
XOEGKOWEHCVONH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.22
TPSA
38.05

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.2
Consensus LogP
1.45
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-2.68

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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