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CAS 14875-96-8 Hematin molecular structure lightbox
CAS RN: 14875-96-8

Hematin

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  • Product code: starshine_CAS14875-96-8
  • Purity/Analytical Methods: >99.0%
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14875-96-8 / 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(2+)

Standard CAS: 14875-96-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14875-96-8
Multi CAS
No
Molecular Formula
C34H32FeN4O4
Molecular Weight
616.500000
Exact Mass
616.177291
SMILES
CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Fe+2]
InChI
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2
InChIKey
KABFMIBPWCXCRK-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
20
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
165.7
TPSA
128.58

LogP / Solubility

WLOGP
6.46
MLOGP
5.73
XLogP3
6.46
Consensus LogP
6.22
Log S (ESOL)
-7.55
Class (ESOL)
Insoluble
Log S (Ali)
-9.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H315 (40%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (20%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (40%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (20%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (40%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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