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CAS 125720-84-5 1-[2-(2-Propenyl)phenoxy]-3-isopropylaminoacetone (E)-oxime molecular structure lightbox
CAS RN: 125720-84-5

1-[2-(2-Propenyl)phenoxy]-3-isopropylaminoacetone (E)-oxime

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260605 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS125720-84-5
  • Purity/Analytical Methods: >99.0%
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125720-84-5 / (NE)-N-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ylidene]hydroxylamine

Standard CAS: 125720-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125720-84-5
Multi CAS
No
Molecular Formula
C15H22N2O2
Molecular Weight
262.350000
Exact Mass
262.168128
SMILES
CC(C)NC/C(=N\O)/COC1=CC=CC=C1CC=C
InChI
InChI=1S/C15H22N2O2/c1-4-7-13-8-5-6-9-15(13)19-11-14(17-18)10-16-12(2)3/h4-6,8-9,12,16,18H,1,7,10-11H2,2-3H3/b17-14+
InChIKey
XFQFSSGNEFUEPA-SAPNQHFASA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
78.2
TPSA
53.85

LogP / Solubility

WLOGP
2.62
MLOGP
2.31
XLogP3
3.4
Consensus LogP
2.78
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

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

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