CAS RN: 21915-53-7
(3-phenyloxiranyl)methanol
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS21915-53-7
- Purity/Analytical Methods: >99.0%
21915-53-7 / (3-phenyloxiran-2-yl)methanol
Basic Information
CAS
21915-53-7
Multi CAS
No
Molecular Formula
C9H10O2
Molecular Weight
150.170000
Exact Mass
150.068080
SMILES
C1=CC=C(C=C1)C2C(O2)CO
InChI
InChI=1S/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2
InChIKey
PVALSANGMFRTQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.14
TPSA
32.76
LogP / Solubility
WLOGP
1.12
MLOGP
0.98
XLogP3
0.8
Consensus LogP
0.97
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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