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CAS 17834-03-6 7-HYDROXYWARFARIN molecular structure lightbox
CAS RN: 17834-03-6

7-HYDROXYWARFARIN

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3 package records2 with current stock1 grade group
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Batchno.20250405 1mg Out of stock Inquiry
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  • Product code: starshine_CAS17834-03-6
  • Purity/Analytical Methods: >99.0%
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17834-03-6 / 4,7-dihydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

Standard CAS: 17834-03-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17834-03-6
Multi CAS
No
Molecular Formula
C19H16O5
Molecular Weight
324.300000
Exact Mass
324.099774
SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C=C(C=C3)O)OC2=O)O
InChI
InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21-22H,9H2,1H3
InChIKey
SKFYEJMLNMTTJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.16
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.4
TPSA
87.74

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
2.3
Consensus LogP
2.85
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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