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CAS 163815-35-8 7β-Hydroxyrutaecarpine molecular structure lightbox
CAS RN: 163815-35-8

7β-Hydroxyrutaecarpine

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Batchno.20260617 5mg Out of stock Inquiry
  • Product code: starshine_CAS163815-35-8
  • Purity/Analytical Methods: >99.0%
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163815-35-8 / (12R)-12-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

Standard CAS: 163815-35-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163815-35-8
Multi CAS
No
Molecular Formula
C18H13N3O2
Molecular Weight
303.300000
Exact Mass
303.100777
SMILES
C1[C@H](N2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4)O
InChI
InChI=1S/C18H13N3O2/c22-15-9-12-10-5-1-3-7-13(10)19-16(12)17-20-14-8-4-2-6-11(14)18(23)21(15)17/h1-8,15,19,22H,9H2/t15-/m1/s1
InChIKey
DPDVXGJNOSVWGA-OAHLLOKOSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
19
Fraction Csp3
0.11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.26
TPSA
70.91

LogP / Solubility

WLOGP
2.59
MLOGP
2.29
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4

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