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CAS 2722-36-3 3-PHENYL-1-BUTANOL molecular structure lightbox
CAS RN: 2722-36-3

3-PHENYL-1-BUTANOL

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5 package records4 with current stock2 grade groups
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  • Product code: starshine_CAS2722-36-3
  • Purity/Analytical Methods: >99.0%
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2722-36-3 / 3-phenylbutan-1-ol

Standard CAS: 2722-36-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2722-36-3
Multi CAS
No
Molecular Formula
C10H14O
Molecular Weight
150.220000
Exact Mass
150.104465
SMILES
CC(CCO)C1=CC=CC=C1
InChI
InChI=1S/C10H14O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKey
SQGBBDFDRHDJCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.56
TPSA
20.23

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2.2
Consensus LogP
2.09
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately 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)
-2.09

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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