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CAS 2673-40-7 Vobassan-17-oic acid, 4-demethyl-3-oxo-, methyl ester molecular structure lightbox
CAS RN: 2673-40-7

Vobassan-17-oic acid, 4-demethyl-3-oxo-, methyl ester

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3 package records0 with current stock1 grade group
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Batchno.20260419 10mg Out of stock Inquiry
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  • Product code: starshine_CAS2673-40-7
  • Purity/Analytical Methods: >99.0%
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2673-40-7 / methyl 15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Standard CAS: 2673-40-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2673-40-7
Multi CAS
No
Molecular Formula
C20H22N2O3
Molecular Weight
338.400000
Exact Mass
338.163043
SMILES
CC=C1CNC2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34
InChI
InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16-,18-/m0/s1
InChIKey
NKTORRNHKYVXSU-XXMLWKDOSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
95.49
TPSA
71.19

LogP / Solubility

WLOGP
2.62
MLOGP
2.32
XLogP3
1.9
Consensus LogP
2.28
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
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
No
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6.5

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