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CAS 194857-85-7 4-HYDROXY-2,2′,6-TRIMETHYL-BENZENEPROPANOIC ACID molecular structure lightbox
CAS RN: 194857-85-7

4-HYDROXY-2,2′,6-TRIMETHYL-BENZENEPROPANOIC ACID

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250323 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINH927008
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194857-85-7 / 3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid

Standard CAS: 194857-85-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194857-85-7
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
SMILES
CC1=CC(=CC(=C1CC(C)C(=O)O)C)O
InChI
InChI=1S/C12H16O3/c1-7-4-10(13)5-8(2)11(7)6-9(3)12(14)15/h4-5,9,13H,6H2,1-3H3,(H,14,15)
InChIKey
LPPITBJXYYCDEQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.08
TPSA
57.53

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
2.6
Consensus LogP
2.29
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

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

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