CAS RN: 129830-97-3
Benzenemethanol, 4-hydroxy-α-methyl-, (αR)-
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS129830-97-3
- Purity/Analytical Methods: >99.0%
129830-97-3 / 4-[(1R)-1-hydroxyethyl]phenol
Basic Information
CAS
129830-97-3
Multi CAS
No
Molecular Formula
C8H10O2
Molecular Weight
138.160000
Exact Mass
138.068080
SMILES
C[C@H](C1=CC=C(C=C1)O)O
InChI
InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3/t6-/m1/s1
InChIKey
PMRFBLQVGJNGLU-ZCFIWIBFSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.74
TPSA
40.46
LogP / Solubility
WLOGP
1.45
MLOGP
1.26
XLogP3
0.2
Consensus LogP
0.97
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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