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CAS 803712-67-6 obatoclax molecular structure lightbox
CAS RN: 803712-67-6

obatoclax

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260622 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS803712-67-6
  • Purity/Analytical Methods: >99.0%
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803712-67-6 / (2E)-2-[(5E)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole

Standard CAS: 803712-67-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
803712-67-6
Multi CAS
Yes
Molecular Formula
C20H19N3O
Molecular Weight
317.400000
Exact Mass
317.152812
InChI
InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3/b18-17+,19-10+
InChIKey
CVCLJVVBHYOXDC-AMTOVTBASA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
95.52
TPSA
53.17

LogP / Solubility

WLOGP
1.02
MLOGP
0.91
XLogP3
3.3
Consensus LogP
1.74
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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