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CAS 47165-04-8 DAPI molecular structure lightbox
CAS RN: 47165-04-8

DAPI

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  • Product code: starshine_CAS47165-04-8
  • Purity/Analytical Methods: >99.0%
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47165-04-8 / 2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide

Standard CAS: 47165-04-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
47165-04-8
Multi CAS
Yes
Molecular Formula
C16H15N5
Molecular Weight
277.320000
Exact Mass
277.132746
InChI
InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20)
InChIKey
FWBHETKCLVMNFS-UHFFFAOYSA-N

Physical Properties

Physical Description
Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
5
Molar refractivity
85.77
TPSA
115.53

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
1.6
Consensus LogP
2.04
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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