SMILES CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O
Download BDB-cJNK50352630.mol2, BDB-cJNK50352630.pdbqt
Total Surface Area 3053,9
TPSA 1895,7
cLogS -9,909
MW 3993,65
cLogP -28,782
H-Acceptors 112
H-Donors 63
Ro5 violations 3
Druglikeness 3,5371
DrugScore 0,248271200616461
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB-
Caco-2 Permeability I Caco2-
Caco-2 Permeability II -0,3704
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor I Non-inhibitor
P-glycoprotein Inhibitor II Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor Non-inhibitor
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
AMES Toxicity Non AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,8175
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,3216
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,7534
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.