CAS RN: 140366-64-9
Flemiphilippinin A
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS140366-64-9
- Purity/Analytical Methods: >99.0%
140366-64-9 / 7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
Basic Information
CAS
140366-64-9
Multi CAS
No
Molecular Formula
C30H32O6
Molecular Weight
488.600000
Exact Mass
488.219889
SMILES
CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)O)O)C=C(C(O2)(C)C)C(C)(C)C=C)C
InChI
InChI=1S/C30H32O6/c1-8-29(4,5)23-14-19-25(33)24-26(34)20(17-10-12-21(31)22(32)13-17)15-35-28(24)18(11-9-16(2)3)27(19)36-30(23,6)7/h8-10,12-15,31-33H,1,11H2,2-7H3
InChIKey
VBTMMYSERQFPPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
16
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
142.71
TPSA
100.13
LogP / Solubility
WLOGP
6.85
MLOGP
6.06
XLogP3
7
Consensus LogP
6.64
Log S (ESOL)
-7.18
Class (ESOL)
Insoluble
Log S (Ali)
-8.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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