General Information
ZINC ID/ Molecule Name ZINC000072125170
Molecular Weight (Da) 471
SMILES CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O
Molecular Formula C24N4O4S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000072125170
Molar Refractivity 126.469
HBA 5
HBD 0
Rotatable Bonds 7
Heavy Atoms 33
LogP 3.053
Activity (Ki) in nM 25.119
Polar Surface Area (PSA) 99.27
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000072125170
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 binding0.9715265
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.46
Ilogp3.39
Xlogp31.76
Wlogp2.03
Mlogp1.1
Silicos-it log p2.58
Consensus log p2.17
Esol log s-3.67
Esol solubility (mg/ml)9.98E-02
Esol solubility (mol/l)2.12E-04
Esol classSoluble
Ali log s-3.46
Ali solubility (mg/ml)1.62E-01
Ali solubility (mol/l)3.45E-04
Ali classSoluble
Silicos-it logsw-6.08
Silicos-it solubility (mg/ml)3.88E-04
Silicos-it solubility (mol/l)8.24E-07
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-7.92
Lipinski number of violations0
Ghose number of violations1
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts1
Leadlikeness number of violations1
Synthetic accessibility3.45
Pharmacokinetic Properties
Logs-2.881
Logd2.514
Logp2.258
F (20%)0.891
F (30%)0.022
Mdck1.09E-05
Ppb0.7373
Vdss2.112
Fu0.2439
Cyp1a2-inh0.104
Cyp1a2-sub0.11
Cyp2c19-inh0.274
Cyp2c19-sub0.134
Cl5.207
T120.776
H-ht0.886
Dili0.898
Roa0.03
Fdamdd0.067
Skinsen0.022
Ec0.003
Ei0.011
Respiratory0.154
Bcf0.55
Igc503.682
Lc504.072
Lc50dm4.119
Nr-ar0.006
Nr-ar-lbd0.005
Nr-ahr0.035
Nr-aromatase0.009
Nr-er0.073
Nr-er-lbd0.671
Nr-ppar-gamma0.012
Sr-are0.84
Sr-atad50.034
Sr-hse0.07
Sr-mmp0.048
Sr-p530.252
Vol466
Dense1.009
Flex26
Nstereo0.269
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity0
Toxicophores0
Qed1
Synth0.569
Fsp32.811
Mce-180.417
Natural product-likeness55.882
Alarm nmr-1.472
Bms1
Chelating0
Pfizer0
GskAccepted
GoldentriangleRejected