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CAS 66346-59-6 5 7-DIHYDROXY-4-PROPYLCOUMARIN 98 molecular structure lightbox
CAS RN: 66346-59-6

5 7-DIHYDROXY-4-PROPYLCOUMARIN 98

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Batchno.20260531 200mg In stock Shanghai Inquiry
  • Product code: LIND926445
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66346-59-6 / 5,7-dihydroxy-4-propylchromen-2-one

Standard CAS: 66346-59-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66346-59-6
Multi CAS
No
Molecular Formula
C12H12O4
Molecular Weight
220.220000
Exact Mass
220.073559
InChI
InChI=1S/C12H12O4/c1-2-3-7-4-11(15)16-10-6-8(13)5-9(14)12(7)10/h4-6,13-14H,2-3H2,1H3
InChIKey
HDPADVKOPBBPJW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.81
TPSA
70.67

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
2.1
Consensus LogP
2.05
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

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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