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CAS 100-33-4 Pentamidine molecular structure lightbox
CAS RN: 100-33-4

Pentamidine

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  • Product code: starshine_CAS100-33-4
  • Purity/Analytical Methods: >99.0%
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100-33-4 / 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide

pentamidine | 100-33-4 | Pentamidina

Standard CAS: 100-33-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
100-33-4
Multi CAS
No
Molecular Formula
C19H24N4O2
Molecular Weight
340.400000
Exact Mass
340.189926
SMILES
C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
InChIKey
XDRYMKDFEDOLFX-UHFFFAOYSA-N
Synonyms
pentamidine 100-33-4 Pentamidina Pentamidin Pentamidinum

Physical Properties

Melting Point
Decomposes at 186 °C 186.0 °C (decomposes)
Physical Description
Solid
Appearance
Crystallizes as colorless plates from water
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
4
Molar refractivity
99.76
TPSA
118.2

LogP / Solubility

WLOGP
2.88
MLOGP
2.55
XLogP3
2.6
Consensus LogP
2.68
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly 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)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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