TCMPGID46540
BASIC INFORMATION
Ingredient name:
actinidine
Source database:
ETCM2.0
Canonical SMILES:
CC1CCC2=C1C=NC=C2C
Isomeric SMILES:
n1cc2c(c(c1)C)CC[C@@H]2C
InChI:
InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1
InChIKey:
ZHQQRIUYLMXDPP-ZETCQYMHSA-N
IUPAC name:
(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine
Molecular formula:
Molecular weight:
147.22
Physicochemical property:
LogS = -1.765, LogD = 2.209, LogP = 2.752
Structure
CROSS REFERENCES
MEDICINAL CHEMISTRY
QED:
0.549
SAscore:
3.213
Fsp3:
0.5
MCE-18:
34.0
NPscore:
1.105
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:
-4.497
MDCK Permeability:
2.6e-05
Pgp-inhibitor:
0.001
Pgp-substrate:
0.017
F20%:
0.952
F30%:
0.98
HIA:
0.003
Distribution
PPB:
72.18%
BBB Penetration:
0.965
VD:
1.58
Fu:
24.36%
Metabolism
CYP1A2 inhibitor:
0.922
CYP1A2 substrate:
0.918
CYP2C19 inhibitor:
0.48
CYP2C19 substrate:
0.859
CYP2C9 inhibitor:
0.176
CYP2C9 substrate:
0.808
CYP2D6 inhibitor:
0.046
CYP2D6 substrate:
0.899
CYP3A4 inhibitor:
0.742
CYP3A4 substrate:
0.559
Excretion
CL:
13.417
T1/2:
0.634
Toxicity
hERG Blockers:
0.089
H-HT:
0.558
DILI:
0.277
AMES Toxicity:
0.013
Rat Oral Acute Toxicity:
0.618
FDAMDD:
0.952
Skin Sensitization:
0.868
Carcinogencity:
0.384
Eye Corrosion:
0.11
Eye Irritation:
0.714
Respiratory Toxicity:
0.9
Environmental Toxicity
Bioconcentration Factors:
1.48
IGC50:
3.351
LC50FM:
4.645
LC50DM:
4.082
Tox21 Pathway
NR-AR:
0.074
NR-AR-LBD:
0.005
NR-AhR:
0.267
NR-Aromatase:
0.826
NR-ER:
0.08
NR-ER-LBD:
0.076
NR-PPAR-gamma:
0.011
SR-ARE:
0.028
SR-ATAD5:
0.01
SR-HSE:
0.034
SR-MMP:
0.038
SR-p53:
0.011
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
0 alert(s)
NonBiodegradable Rule:
1 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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