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CAS 304481-60-5 KM 91104 molecular structure lightbox
CAS RN: 304481-60-5

KM 91104

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  • Product code: starshine_CAS304481-60-5
  • Purity/Analytical Methods: >99.0%
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304481-60-5 / 3,4-dihydroxy-N-[(2-hydroxyphenyl)methylideneamino]benzamide

Standard CAS: 304481-60-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
304481-60-5
Multi CAS
Yes
Molecular Formula
C14H12N2O4
Molecular Weight
272.260000
Exact Mass
272.079707
InChI
InChI=1S/C14H12N2O4/c17-11-4-2-1-3-10(11)8-15-16-14(20)9-5-6-12(18)13(19)7-9/h1-8,17-19H,(H,16,20)
InChIKey
GWVYHPUGEQGQSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
4
Molar refractivity
72.94
TPSA
102.15

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
1.8
Consensus LogP
1.59
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

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
1.5

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