CAS RN: 7005-43-8
1,2-Benzenediol, 4-(phenylmethyl)- (9CI)
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250318 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS7005-43-8
- Purity/Analytical Methods: >99.0%
7005-43-8 / 4-benzylbenzene-1,2-diol
Basic Information
CAS
7005-43-8
Multi CAS
No
Molecular Formula
C13H12O2
Molecular Weight
200.230000
Exact Mass
200.083730
InChI
InChI=1S/C13H12O2/c14-12-7-6-11(9-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,14-15H,8H2
InChIKey
HCSSDUQWTFKBLY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.02
TPSA
40.46
LogP / Solubility
WLOGP
2.69
MLOGP
2.37
XLogP3
1.6
Consensus LogP
2.22
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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