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CAS 109467-96-1 (4-(benzyloxy)-2,6-dimethylphenyl)methanol, 97%(HPLC) molecular structure lightbox
CAS RN: 109467-96-1

(4-(benzyloxy)-2,6-dimethylphenyl)methanol, 97%(HPLC)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250131 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINB926836
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109467-96-1 / (2,6-dimethyl-4-phenylmethoxyphenyl)methanol

(4-(benzyloxy)-2,6-dimethylphenyl)methanol | SCHEMBL2209201 | WNRSJMUEQPXEDJ-UHFFFAOYSA-N

Standard CAS: 109467-96-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109467-96-1
Multi CAS
No
Molecular Formula
C16H18O2
Molecular Weight
242.310000
Exact Mass
242.130680
SMILES
CC1=CC(=CC(=C1CO)C)OCC2=CC=CC=C2
InChI
InChI=1S/C16H18O2/c1-12-8-15(9-13(2)16(12)10-17)18-11-14-6-4-3-5-7-14/h3-9,17H,10-11H2,1-2H3
InChIKey
WNRSJMUEQPXEDJ-UHFFFAOYSA-N
Synonyms
(4-(benzyloxy)-2,6-dimethylphenyl)methanol SCHEMBL2209201 WNRSJMUEQPXEDJ-UHFFFAOYSA-N DB-200256 (4-Benzyloxy-2,6-dimethyl-phenyl)-methanol

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.61
TPSA
29.46

LogP / Solubility

WLOGP
3.37
MLOGP
2.97
XLogP3
3.2
Consensus LogP
3.18
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8

Drug-likeness / Medicinal Chemistry

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

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