TCMPGID49073
BASIC INFORMATION
Ingredient name:
ferrocytochrome
Source database:
HERB2.0,TCM2COVID,TCMID,TCMIO,TCMSID,TCMSP,TCM_Suite
Canonical SMILES:
C=Cc1c2C=C3N=C(C(=C3C)CCC(=O)O)C=C3N=C(C=c4nHc(=Cc(c1C)nH2)c(C=C)c4C)C(=C3CCC(=O)O)C
Isomeric SMILES:
c\1/2=C\C3=N/C(=C\c4[nH]c(/C=C/5\N=C(/C=c(\[nH]1)/c(c2C)C=C)C(=C5C=C)C)c(c4CCC(=O)O)C)/C(=C3C)CCC(=O)O
InChI:
InChI=1S/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/q;+2/p-2
InChIKey:
ZHWJNESHWLSMKI-UHFFFAOYSA-L
IUPAC name:
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
Molecular formula:
Molecular weight:
604.5
Physicochemical property:
LogS = -2.359, LogD = 4.348, LogP = 6.789
Structure
CROSS REFERENCES
MEDICINAL CHEMISTRY
QED:
0.225
SAscore:
5.525
Fsp3:
0.235
MCE-18:
66.0
NPscore:
0.647
Lipinski Rule:
Rejected
Pfizer Rule:
Accepted
GSK Rule:
Rejected
Golden Triangle:
Rejected
PAINS:
0 alert(s)
ALARM NMR Rule:
0 alert(s)
BMS Rule:
1 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-5.33
MDCK Permeability:
1.07e-05
Pgp-inhibitor:
0.001
Pgp-substrate:
0.003
F20%:
0.001
F30%:
0.003
HIA:
0.012
Distribution
PPB:
97.62%
BBB Penetration:
0.001
VD:
0.316
Fu:
1.55%
Metabolism
CYP1A2 inhibitor:
0.94
CYP1A2 substrate:
0.141
CYP2C19 inhibitor:
0.041
CYP2C19 substrate:
0.047
CYP2C9 inhibitor:
0.454
CYP2C9 substrate:
0.97
CYP2D6 inhibitor:
0.339
CYP2D6 substrate:
0.876
CYP3A4 inhibitor:
0.1
CYP3A4 substrate:
0.041
Excretion
CL:
0.849
T1/2:
0.448
Toxicity
hERG Blockers:
0.035
H-HT:
0.538
DILI:
0.969
AMES Toxicity:
0.049
Rat Oral Acute Toxicity:
0.596
FDAMDD:
0.976
Skin Sensitization:
0.057
Carcinogencity:
0.476
Eye Corrosion:
0.003
Eye Irritation:
0.007
Respiratory Toxicity:
0.974
Environmental Toxicity
Bioconcentration Factors:
0.376
IGC50:
5.162
LC50FM:
6.031
LC50DM:
5.798
Tox21 Pathway
NR-AR:
0.035
NR-AR-LBD:
0.442
NR-AhR:
0.936
NR-Aromatase:
0.67
NR-ER:
0.51
NR-ER-LBD:
0.895
NR-PPAR-gamma:
0.976
SR-ARE:
0.904
SR-ATAD5:
0.017
SR-HSE:
0.162
SR-MMP:
0.747
SR-p53:
0.954
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
3 alert(s)
NonGenotoxic Carcinogenicity Rule:
1 alert(s)
Skin Sensitization Rule:
4 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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