PUBCHEM ID 3396
UNII C5QA4GLR9M
Preferred Term FLUSPIRILENE
CAS 1841-19-6
INCHIKEY QOYHHIBFXOOADH-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles O=C(C12CCN(CCCC(c(cc3)ccc3F)c(cc3)ccc3F)CC2)NCN1c1ccccc1
Total Surface Area 361,28
Relative PSA 0,087467
TPSA 35,58
cLogS -5,842
MW 475,581
cLogP 5,5386
H-Acceptors 4
H-Donors 1
Ro5 violations 1
Druglikeness 9,7036
DrugScore 0,210023783910222
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 0,4788
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor I Inhibitor
P-glycoprotein Inhibitor II Inhibitor
Renal Organic Cation Transporter Inhibitor
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Substrate
CYP450 1A2 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 3A4 Inhibitor 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 Inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity I High FHMT
Fish Toxicity II 1,567
Tetrahymena Pyriformis Toxicity I High TPT
Tetrahymena Pyriformis Toxicity II 0,5539
Tetrahymena Pyriformis Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 2,6387
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.