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CAS 68100-19-6 p,p’-dihydroxydiphenyl ether molecular structure lightbox
CAS RN: 68100-19-6

p,p’-dihydroxydiphenyl ether

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260311 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
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68100-19-6 / 3-(4-hydroxyphenoxy)phenol

3-(4-hydroxyphenoxy)phenol | 4-(3-hydroxyphenoxy)phenol | SCHEMBL70648

Standard CAS: 68100-19-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68100-19-6
Multi CAS
No
Molecular Formula
C12H10O3
Molecular Weight
202.210000
Exact Mass
202.062994
SMILES
C1=CC(=CC(=C1)OC2=CC=C(C=C2)O)O
InChI
InChI=1S/C12H10O3/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8,13-14H
InChIKey
WEKRFCSJEXBOEB-UHFFFAOYSA-N
Synonyms
3-(4-hydroxyphenoxy)phenol 4-(3-hydroxyphenoxy)phenol SCHEMBL70648 DB-293640

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.29
TPSA
49.69

LogP / Solubility

WLOGP
2.89
MLOGP
2.54
XLogP3
3
Consensus LogP
2.81
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly 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)
-1.9

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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