TCMPGID52361
BASIC INFORMATION
Ingredient name:
psoralen
Source database:
HIT2.0,TM-MC
Canonical SMILES:
O=c1ccc2c(o1)cc1c(c2)cco1
Isomeric SMILES:
o1c2c(cc3c(oc(=O)cc3)c2)cc1
InChI:
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
InChIKey:
ZCCUUQDIBDJBTK-UHFFFAOYSA-N
IUPAC name:
furo[3,2-g]chromen-7-one
Molecular formula:
Molecular weight:
186.03
Physicochemical property:
LogS = -3.433, LogD = 2.406, LogP = 2.252
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
SymMap ID:
NPASS ID:
TCMID ID:
TCMSP ID:
TM-MC ID:
NA
HIT ID:
TCM-ID ID:
1488
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.506
SAscore:
2.329
Fsp3:
0.0
MCE-18:
14.0
NPscore:
0.941
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
PAINS:
0 alert(s)
ALARM NMR Rule:
1 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.737
MDCK Permeability:
2.17e-05
Pgp-inhibitor:
0.009
Pgp-substrate:
0.991
F20%:
0.992
F30%:
1.0
HIA:
0.006
Distribution
PPB:
91.62%
BBB Penetration:
0.034
VD:
1.383
Fu:
10.72%
Metabolism
CYP1A2 inhibitor:
0.988
CYP1A2 substrate:
0.762
CYP2C19 inhibitor:
0.484
CYP2C19 substrate:
0.064
CYP2C9 inhibitor:
0.082
CYP2C9 substrate:
0.795
CYP2D6 inhibitor:
0.789
CYP2D6 substrate:
0.845
CYP3A4 inhibitor:
0.469
CYP3A4 substrate:
0.223
Excretion
CL:
11.451
T1/2:
0.6
Toxicity
hERG Blockers:
0.258
H-HT:
0.163
DILI:
0.907
AMES Toxicity:
0.048
Rat Oral Acute Toxicity:
0.527
FDAMDD:
0.791
Skin Sensitization:
0.189
Carcinogencity:
0.906
Eye Corrosion:
0.132
Eye Irritation:
0.981
Respiratory Toxicity:
0.526
Environmental Toxicity
Bioconcentration Factors:
1.773
IGC50:
4.015
LC50FM:
4.273
LC50DM:
5.148
Tox21 Pathway
NR-AR:
0.088
NR-AR-LBD:
0.011
NR-AhR:
0.652
NR-Aromatase:
0.03
NR-ER:
0.478
NR-ER-LBD:
0.009
NR-PPAR-gamma:
0.014
SR-ARE:
0.498
SR-ATAD5:
0.823
SR-HSE:
0.316
SR-MMP:
0.121
SR-p53:
0.704
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
4 alert(s)
NonGenotoxic Carcinogenicity Rule:
1 alert(s)
Skin Sensitization Rule:
0 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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