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CAS 1699720-85-8 BCRP-IN-1 molecular structure lightbox
CAS RN: 1699720-85-8

BCRP-IN-1

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Batchno.20260217 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1699720-85-8
  • Purity/Analytical Methods: >99.0%
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1699720-85-8 / (2S,5S,8S)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Standard CAS: 1699720-85-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1699720-85-8
Multi CAS
No
Molecular Formula
C20H25N3O3
Molecular Weight
355.400000
Exact Mass
355.189592
SMILES
C[C@H]1C(=O)N2[C@@H](CC3=C([C@@H]2CC(C)C)NC4=C3C=CC(=C4)OC)C(=O)N1
InChI
InChI=1S/C20H25N3O3/c1-10(2)7-16-18-14(13-6-5-12(26-4)8-15(13)22-18)9-17-19(24)21-11(3)20(25)23(16)17/h5-6,8,10-11,16-17,22H,7,9H2,1-4H3,(H,21,24)/t11-,16-,17-/m0/s1
InChIKey
XDVXQQDQFWVCAU-GOPGUHFVSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
98.99
TPSA
74.43

LogP / Solubility

WLOGP
2.54
MLOGP
2.25
XLogP3
2.7
Consensus LogP
2.5
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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