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CAS 56410-30-1 Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, phenylmethyl ester molecular structure lightbox
CAS RN: 56410-30-1

Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, phenylmethyl ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250512 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS56410-30-1
  • Purity/Analytical Methods: >99.0%
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56410-30-1 / benzyl 2,4-dihydroxy-3,6-dimethylbenzoate

Standard CAS: 56410-30-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56410-30-1
Multi CAS
No
Molecular Formula
C16H16O4
Molecular Weight
272.290000
Exact Mass
272.104859
InChI
InChI=1S/C16H16O4/c1-10-8-13(17)11(2)15(18)14(10)16(19)20-9-12-6-4-3-5-7-12/h3-8,17-18H,9H2,1-2H3
InChIKey
VSKQSANOBRVUSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.81
TPSA
66.76

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
3.8
Consensus LogP
3.19
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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