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CAS 25301-02-4 TYLOXAPOL molecular structure lightbox
CAS RN: 25301-02-4

TYLOXAPOL

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  • Product code: starshine_CAS25301-02-4
  • Purity/Analytical Methods: >99.0%
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25301-02-4 / formaldehyde;oxirane;4-(2,4,4-trimethylpentan-2-yl)phenol

Standard CAS: 25301-02-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25301-02-4
Multi CAS
No
Molecular Formula
C17H28O3
Molecular Weight
280.400000
Exact Mass
280.203845
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O.C=O.C1CO1
InChI
InChI=1S/C14H22O.C2H4O.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-2-3-1;1-2/h6-9,15H,10H2,1-5H3;1-2H2;1H2
InChIKey
MDYZKJNTKZIUSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.14
TPSA
49.83

LogP / Solubility

WLOGP
3.94
MLOGP
3.47
XLogP3
3.94
Consensus LogP
3.78
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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