TCMPGID40029
BASIC INFORMATION
Ingredient name:
(+)-bicyclogermacrene
Source database:
HERB2.0,TCM2COVID,TCMID,TCMIO,TCMSID,TCMSP
Canonical SMILES:
CC1=CCCC(=CC2C(C2(C)C)CC1)C
Isomeric SMILES:
C\1=C(/CC[C@H]2[C@@H](/C=C(/CC1)\C)C2(C)C)\C
InChI:
InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m0/s1
InChIKey:
VPDZRSSKICPUEY-AGJXFOQBSA-N
IUPAC name:
(1R,2E,6E,10S)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
Molecular formula:
Molecular weight:
204.35
Physicochemical property:
LogS = -5.835, LogD = 4.818, LogP = 5.418
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:
0.501
SAscore:
4.114
Fsp3:
0.733
MCE-18:
33.0
NPscore:
3.202
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:
-4.562
MDCK Permeability:
2.35e-05
Pgp-inhibitor:
0.859
Pgp-substrate:
0.005
F20%:
0.805
F30%:
0.201
HIA:
0.012
Distribution
PPB:
96.90%
BBB Penetration:
0.763
VD:
2.187
Fu:
2.16%
Metabolism
CYP1A2 inhibitor:
0.614
CYP1A2 substrate:
0.402
CYP2C19 inhibitor:
0.582
CYP2C19 substrate:
0.629
CYP2C9 inhibitor:
0.498
CYP2C9 substrate:
0.887
CYP2D6 inhibitor:
0.135
CYP2D6 substrate:
0.431
CYP3A4 inhibitor:
0.152
CYP3A4 substrate:
0.271
Excretion
CL:
6.093
T1/2:
0.101
Toxicity
hERG Blockers:
0.013
H-HT:
0.362
DILI:
0.055
AMES Toxicity:
0.004
Rat Oral Acute Toxicity:
0.069
FDAMDD:
0.81
Skin Sensitization:
0.666
Carcinogencity:
0.056
Eye Corrosion:
0.943
Eye Irritation:
0.763
Respiratory Toxicity:
0.702
Environmental Toxicity
Bioconcentration Factors:
3.429
IGC50:
4.512
LC50FM:
6.639
LC50DM:
6.79
Tox21 Pathway
NR-AR:
0.007
NR-AR-LBD:
0.03
NR-AhR:
0.003
NR-Aromatase:
0.005
NR-ER:
0.115
NR-ER-LBD:
0.026
NR-PPAR-gamma:
0.004
SR-ARE:
0.367
SR-ATAD5:
0.006
SR-HSE:
0.057
SR-MMP:
0.268
SR-p53:
0.017
Toxicophore Rules
Acute Toxicity Rule:
1 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 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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