TCMPGID41261
BASIC INFORMATION
Ingredient name:
(3e,6r,7r)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Source database:
HERB2.0,TCMID,TCMIO,TCMSID,TCMSP
Canonical SMILES:
CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1
Isomeric SMILES:
C1[C@H]([C@@H](C2=C(C1)/C(=C\CCC)/OC2=O)O)O
InChI:
InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4+/t8-,11+/m1/s1
InChIKey:
DQNGMIQSXNGHOA-XGAIZFGOSA-N
IUPAC name:
(3E,6R,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Molecular formula:
Molecular weight:
224.25
Physicochemical property:
LogS = -2.724, LogD = 1.314, LogP = 1.571
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
NA
SymMap ID:
NA
NPASS ID:
NA
TCMID ID:
NA
TCMSP ID:
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.688
SAscore:
4.116
Fsp3:
0.583
MCE-18:
29.053
NPscore:
3.358
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Accepted
PAINS:
0 alert(s)
ALARM NMR Rule:
2 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.536
MDCK Permeability:
3.43e-05
Pgp-inhibitor:
0.031
Pgp-substrate:
0.231
F20%:
0.083
F30%:
0.507
HIA:
0.01
Distribution
PPB:
88.31%
BBB Penetration:
0.391
VD:
0.498
Fu:
14.99%
Metabolism
CYP1A2 inhibitor:
0.714
CYP1A2 substrate:
0.22
CYP2C19 inhibitor:
0.188
CYP2C19 substrate:
0.121
CYP2C9 inhibitor:
0.117
CYP2C9 substrate:
0.638
CYP2D6 inhibitor:
0.055
CYP2D6 substrate:
0.091
CYP3A4 inhibitor:
0.027
CYP3A4 substrate:
0.159
Excretion
CL:
6.228
T1/2:
0.806
Toxicity
hERG Blockers:
0.012
H-HT:
0.127
DILI:
0.498
AMES Toxicity:
0.021
Rat Oral Acute Toxicity:
0.183
FDAMDD:
0.967
Skin Sensitization:
0.888
Carcinogencity:
0.108
Eye Corrosion:
0.043
Eye Irritation:
0.834
Respiratory Toxicity:
0.898
Environmental Toxicity
Bioconcentration Factors:
0.334
IGC50:
2.615
LC50FM:
3.978
LC50DM:
5.032
Tox21 Pathway
NR-AR:
0.268
NR-AR-LBD:
0.164
NR-AhR:
0.255
NR-Aromatase:
0.751
NR-ER:
0.033
NR-ER-LBD:
0.007
NR-PPAR-gamma:
0.045
SR-ARE:
0.205
SR-ATAD5:
0.013
SR-HSE:
0.779
SR-MMP:
0.076
SR-p53:
0.377
Toxicophore Rules
Acute Toxicity Rule:
4 alert(s)
Genotoxic Carcinogenicity Rule:
1 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 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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