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CAS 1446712-19-1 SNG-1153 molecular structure lightbox
CAS RN: 1446712-19-1

SNG-1153

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250317 1mg / 10mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: LINS890740
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1446712-19-1 / 3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-[4-(trifluoromethyl)phenyl]chromen-4-one

Standard CAS: 1446712-19-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1446712-19-1
Multi CAS
No
Molecular Formula
C21H17F3O5
Molecular Weight
406.400000
Exact Mass
406.102808
SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)C(F)(F)F)O)C
InChI
InChI=1S/C21H17F3O5/c1-10(2)3-8-13-14(25)9-15(26)16-17(27)18(28)19(29-20(13)16)11-4-6-12(7-5-11)21(22,23)24/h3-7,9,25-26,28H,8H2,1-2H3
InChIKey
OXHMDMVBLQNMGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
101.05
TPSA
90.9

LogP / Solubility

WLOGP
5.1
MLOGP
4.52
XLogP3
5.7
Consensus LogP
5.11
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.9
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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