PUBCHEM ID 203
UNII 02WGT7SHWJ
Preferred Term ALLANTOIC ACID
CAS 99-16-1
INCHIKEY NUCLJNSWZCHRKL-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles NC(NC(C(O)=O)NC(N)=O)=O
Total Surface Area 125,56
Relative PSA 0,84167
TPSA 147,54
cLogS -0,84
MW 176,132
cLogP -3,1577
H-Acceptors 8
H-Donors 5
Ro5 violations 0
Druglikeness -2,0235
DrugScore 0,548439422160184
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA-
Caco-2 Permeability I Caco2-
Caco-2 Permeability II -0,5626
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor I Non-inhibitor
P-glycoprotein Inhibitor II Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Mitochondria
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
Human Ether-a-go-go-Related Gene Inhibition I Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition II Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity I Low FHMT
Fish Toxicity II 2,2266
Tetrahymena Pyriformis Toxicity I Low TPT
Tetrahymena Pyriformis Toxicity II -0,7832
Tetrahymena Pyriformis Toxicity Low HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 1,4854
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.