CAS RN: 1636-34-6
2,3-DIPHENYL-2,3-BUTANEDIOL
Product Availability
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6 package records5 with current stock2 grade groups
- Product code: starshine_CAS1636-34-6
- Purity/Analytical Methods: >99.0%
1636-34-6 / 2,3-diphenylbutane-2,3-diol
Basic Information
CAS
1636-34-6
Multi CAS
No
Molecular Formula
C16H18O2
Molecular Weight
242.310000
Exact Mass
242.130680
SMILES
CC(C1=CC=CC=C1)(C(C)(C2=CC=CC=C2)O)O
InChI
InChI=1S/C16H18O2/c1-15(17,13-9-5-3-6-10-13)16(2,18)14-11-7-4-8-12-14/h3-12,17-18H,1-2H3
InChIKey
URPRLFISKOCZHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
72.03
TPSA
40.46
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
2.3
Consensus LogP
2.52
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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