TCMPGID46881
BASIC INFORMATION
Ingredient name:
aridanin
Source database:
TCM_Suite
Canonical SMILES:
OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)NC(=O)C
Isomeric SMILES:
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)C3CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@]4(C)C3CC[C@H]2C1(C)C)C(O)=O
InChI:
NA
InChIKey:
OGUHUJYQGYROKH-ZHESENIESA-N
IUPAC name:
NA
Molecular formula:
Molecular weight:
645.878
Physicochemical property:
LogS = -3.892, LogD = 3.579, LogP = 4.541
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
NA
ChEMBL ID:
NA
SymMap ID:
NA
NPASS ID:
NA
TCMID ID:
NA
TCMSP ID:
NA
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.212
SAscore:
5.306
Fsp3:
0.892
MCE-18:
124.857
NPscore:
2.795
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Rejected
Golden Triangle:
Rejected
PAINS:
0 alert(s)
ALARM NMR Rule:
0 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-5.429
MDCK Permeability:
5.021900960855419e-06
Pgp-inhibitor:
0.974
Pgp-substrate:
0.009
F20%:
0.348
F30%:
0.936
HIA:
0.056
Distribution
PPB:
90.8349609375%
BBB Penetration:
0.025
VD:
0.722
Fu:
4.725505352020264%
Metabolism
CYP1A2 inhibitor:
0.002
CYP1A2 substrate:
0.144
CYP2C19 inhibitor:
0.009
CYP2C19 substrate:
0.397
CYP2C9 inhibitor:
0.057
CYP2C9 substrate:
0.059
CYP2D6 inhibitor:
0.021
CYP2D6 substrate:
0.119
CYP3A4 inhibitor:
0.242
CYP3A4 substrate:
0.166
Excretion
CL:
1.203
T1/2:
0.189
Toxicity
hERG Blockers:
0.009
H-HT:
0.281
DILI:
0.031
AMES Toxicity:
0.06
Rat Oral Acute Toxicity:
0.191
FDAMDD:
0.807
Skin Sensitization:
0.03
Carcinogencity:
0.051
Eye Corrosion:
0.003
Eye Irritation:
0.006
Respiratory Toxicity:
0.963
Environmental Toxicity
Bioconcentration Factors:
0.564
IGC50:
4.084
LC50FM:
5.323
LC50DM:
5.537
Tox21 Pathway
NR-AR:
0.653
NR-AR-LBD:
0.062
NR-AhR:
0.001
NR-Aromatase:
0.414
NR-ER:
0.484
NR-ER-LBD:
0.049
NR-PPAR-gamma:
0.319
SR-ARE:
0.585
SR-ATAD5:
0.109
SR-HSE:
0.34
SR-MMP:
0.829
SR-p53:
0.658
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
1 alert(s)
NonBiodegradable Rule:
1 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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