CAS RN: 1603-47-0
9-HYDROXY-4-METHOXY-PSORALEN
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1603-47-0
- Purity/Analytical Methods: >99.0%
1603-47-0 / 9-hydroxy-4-methoxyfuro[3,2-g]chromen-7-one
Basic Information
CAS
1603-47-0
Multi CAS
No
Molecular Formula
C12H8O5
Molecular Weight
232.190000
Exact Mass
232.037173
SMILES
COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)O
InChI
InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3
InChIKey
MVJHUMZXIJPVHV-UHFFFAOYSA-N
Physical Properties
Melting Point
222.5 - 223 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
13
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.47
TPSA
72.81
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
1.9
Consensus LogP
2.05
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
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)
-2.54
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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