TCMPGID40328
BASIC INFORMATION
Ingredient name:
(1r,11s)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
Source database:
HERB2.0,TCMID,TCMSID
Canonical SMILES:
CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C
Isomeric SMILES:
C\C1=C/CC[C@]2(C)O[C@H]2CC(C)(C)\C=C\C1
InChI:
InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/t13-,15+/m0/s1
InChIKey:
RKQDKXOBRXTSFS-XWWBPOOSSA-N
IUPAC name:
(1S,4E,7E,11S)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
Molecular formula:
Molecular weight:
220.356
Physicochemical property:
LogS = -5.148, LogD = 4.209, LogP = 4.853
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
NA
SymMap ID:
NPASS ID:
NA
TCMID ID:
TCMSP ID:
NA
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.439
SAscore:
4.564
Fsp3:
0.733
MCE-18:
35.538
NPscore:
3.624
Lipinski Rule:
Accepted
Pfizer Rule:
Rejected
GSK Rule:
Rejected
Golden Triangle:
Accepted
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:
-4.527
MDCK Permeability:
2.363798739679624e-05
Pgp-inhibitor:
0.183
Pgp-substrate:
0.001
F20%:
0.008
F30%:
0.005
HIA:
0.008
Distribution
PPB:
93.04386138916016%
BBB Penetration:
0.267
VD:
1.471
Fu:
3.303391218185425%
Metabolism
CYP1A2 inhibitor:
0.114
CYP1A2 substrate:
0.219
CYP2C19 inhibitor:
0.194
CYP2C19 substrate:
0.846
CYP2C9 inhibitor:
0.168
CYP2C9 substrate:
0.308
CYP2D6 inhibitor:
0.273
CYP2D6 substrate:
0.661
CYP3A4 inhibitor:
0.307
CYP3A4 substrate:
0.256
Excretion
CL:
5.709
T1/2:
0.288
Toxicity
hERG Blockers:
0.018
H-HT:
0.185
DILI:
0.029
AMES Toxicity:
0.004
Rat Oral Acute Toxicity:
0.012
FDAMDD:
0.908
Skin Sensitization:
0.935
Carcinogencity:
0.086
Eye Corrosion:
0.972
Eye Irritation:
0.963
Respiratory Toxicity:
0.115
Environmental Toxicity
Bioconcentration Factors:
3.532
IGC50:
4.499
LC50FM:
6.03
LC50DM:
6.356
Tox21 Pathway
NR-AR:
0.014
NR-AR-LBD:
0.192
NR-AhR:
0.003
NR-Aromatase:
0.016
NR-ER:
0.09
NR-ER-LBD:
0.01
NR-PPAR-gamma:
0.006
SR-ARE:
0.353
SR-ATAD5:
0.014
SR-HSE:
0.064
SR-MMP:
0.402
SR-p53:
0.552
Toxicophore Rules
Acute Toxicity Rule:
2 alert(s)
Genotoxic Carcinogenicity Rule:
5 alert(s)
NonGenotoxic Carcinogenicity Rule:
1 alert(s)
Skin Sensitization Rule:
2 alert(s)
NonBiodegradable Rule:
2 alert(s)
SureChEMBL Rule:
2 alert(s)
Related Herbs
Dev Tool
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