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CAS 5993-18-0 Prantschimgin, Analytical reference molecular structure lightbox
CAS RN: 5993-18-0

Prantschimgin, Analytical reference

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5993-18-0 / 3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one

Standard CAS: 5993-18-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
5993-18-0
Multi CAS
Yes
Molecular Formula
C14H14O4
Molecular Weight
246.260000
Exact Mass
246.089209
InChI
InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3
InChIKey
BGXFQDFSVDZUIW-UHFFFAOYSA-N

Physical Properties

Melting Point
181.5 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.36
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.9
TPSA
59.67

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9

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
2

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