TCMPGID40147
BASIC INFORMATION
Ingredient name:
(-)-borneol
Source database:
HERB2.0,TCM2COVID
Canonical SMILES:
CC1(C2CCC1(C(C2)O)C)C
Isomeric SMILES:
CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2
InChI:
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1
InChIKey:
DTGKSKDOIYIVQL-QXFUBDJGSA-N
IUPAC name:
4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol
Molecular formula:
Molecular weight:
154.25
Physicochemical property:
LogS = -1.836, LogD = 2.486, LogP = 2.61
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
NA
SymMap ID:
NPASS ID:
TCMID ID:
TCMSP ID:
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
4627; 18324
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.567
SAscore:
4.28
Fsp3:
1.0
MCE-18:
37.8
NPscore:
2.542
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
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:
-4.442
MDCK Permeability:
2.02e-05
Pgp-inhibitor:
0.008
Pgp-substrate:
0.03
F20%:
0.109
F30%:
0.188
HIA:
0.003
Distribution
PPB:
61.57%
BBB Penetration:
0.295
VD:
1.025
Fu:
51.68%
Metabolism
CYP1A2 inhibitor:
0.067
CYP1A2 substrate:
0.37
CYP2C19 inhibitor:
0.056
CYP2C19 substrate:
0.882
CYP2C9 inhibitor:
0.038
CYP2C9 substrate:
0.682
CYP2D6 inhibitor:
0.006
CYP2D6 substrate:
0.447
CYP3A4 inhibitor:
0.028
CYP3A4 substrate:
0.229
Excretion
CL:
10.66
T1/2:
0.361
Toxicity
hERG Blockers:
0.056
H-HT:
0.141
DILI:
0.03
AMES Toxicity:
0.008
Rat Oral Acute Toxicity:
0.285
FDAMDD:
0.589
Skin Sensitization:
0.713
Carcinogencity:
0.446
Eye Corrosion:
0.982
Eye Irritation:
0.97
Respiratory Toxicity:
0.949
Environmental Toxicity
Bioconcentration Factors:
0.823
IGC50:
2.953
LC50FM:
3.342
LC50DM:
3.927
Tox21 Pathway
NR-AR:
0.377
NR-AR-LBD:
0.021
NR-AhR:
0.003
NR-Aromatase:
0.025
NR-ER:
0.142
NR-ER-LBD:
0.032
NR-PPAR-gamma:
0.018
SR-ARE:
0.03
SR-ATAD5:
0.012
SR-HSE:
0.034
SR-MMP:
0.213
SR-p53:
0.012
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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