General Information
ZINC ID/ Molecule Name ZINC000028955307
Molecular Weight (Da) 432
SMILES CCCCN(C)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CN(C2CCCC2)C1
Molecular Formula C23N3O3S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028955307
Molar Refractivity 118.697
HBA 3
HBD 0
Rotatable Bonds 7
Heavy Atoms 30
LogP 4.213
Activity (Ki) in nM 776.247
Polar Surface Area (PSA) 71
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028955307
Human intestinal absorption+
Caco-2+
Blood brain barrier+
P-glycoprotein inhibitior+
P-glycoprotein substrate+
Cyp3a4 substrate+
Cyp2c9 substrate-
Cyp2d6 substrate-
Cyp3a4 inhibition+
Cyp2c9 inhibition-
Cyp2c19 inhibition-
Cyp2d6 inhibition-
Cyp1a2 inhibition-
Oatp2b1 inhibitor-
Oatp1b1 inhibitor+
Oatp1b3 inhibitor+
Mate1 inhibitor-
Oct2 inhibitor-
Bsep inhibitor+
Acute oral toxicity-
Carcinogenicity (binary)-
Ames mutagenesis-
Human ether-a-go-go-related
gene inhibition		+
Biodegradation-
Glucocorticoid receptor binding+
Thyroid receptor binding-
Androgen receptor binding+
Plasma protein binding0.35514569
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.61
Ilogp3.6
Xlogp33.46
Wlogp4.37
Mlogp3.43
Silicos-it log p2.95
Consensus log p3.56
Esol log s-4.39
Esol solubility (mg/ml)0.0176
Esol solubility (mol/l)0.0000408
Esol classModerately
Ali log s-4.63
Ali solubility (mg/ml)0.0101
Ali solubility (mol/l)0.0000233
Ali classModerately
Silicos-it logsw-5.39
Silicos-it solubility (mg/ml)0.00177
Silicos-it solubility (mol/l)0.0000041
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.48
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility4.1
Pharmacokinetic Properties
Logs-3.963
Logd3.512
Logp3.691
F (20%)0.106
F (30%)0.343
Mdck-
Ppb51.50%
Vdss1.798
Fu57.23%
Cyp1a2-inh0.097
Cyp1a2-sub0.746
Cyp2c19-inh0.386
Cyp2c19-sub0.907
Cl5.448
T120.44
H-ht0.956
Dili0.808
Roa0.109
Fdamdd0.941
Skinsen0.101
Ec0.003
Ei0.01
Respiratory0.194
Bcf1.189
Igc504.291
Lc505.457
Lc50dm4.132
Nr-ar0.005
Nr-ar-lbd0.004
Nr-ahr0.152
Nr-aromatase0.784
Nr-er0.143
Nr-er-lbd0.711
Nr-ppar-gamma0.225
Sr-are0.554
Sr-atad50.004
Sr-hse0.635
Sr-mmp0.36
Sr-p530.832
Vol436.826
Dense0.987
Flex0.364
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization0
Acute aquatic toxicity-
Toxicophores2
Qed0.665
Synth2.818
Fsp30.609
Mce-1859.459
Natural product-likeness-1.12
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted