General Information
ZINC ID/ Molecule Name ZINC000096938375
Molecular Weight (Da) 414
SMILES CS(=O)(=O)NCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
Molecular Formula C22N3O3S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000096938375
Molar Refractivity 112.747
HBA 3
HBD 1
Rotatable Bonds 6
Heavy Atoms 29
LogP 2.816
Activity (Ki) in nM 7.244
Polar Surface Area (PSA) 79.79
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000096938375
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		+
Biodegradation0
Glucocorticoid receptor binding-
Thyroid receptor binding+
Androgen receptor binding+
Plasma protein binding0.80962622
Pharmacokinetic Properties
Number of aromatic heavy atoms13
Fraction csp30.41
Ilogp2.61
Xlogp33.04
Wlogp4.06
Mlogp2.21
Silicos-it log p2.62
Consensus log p2.91
Esol log s-4.19
Esol solubility (mg/ml)0.0268
Esol solubility (mol/l)0.0000647
Esol classModerately
Ali log s-4.38
Ali solubility (mg/ml)0.0172
Ali solubility (mol/l)0.0000416
Ali classModerately
Silicos-it logsw-6.29
Silicos-it solubility (mg/ml)0.00021
Silicos-it solubility (mol/l)0.0000005
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-6.66
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 violations1
Synthetic accessibility2.73
Pharmacokinetic Properties
Logs-4.335
Logd2.676
Logp3.013
F (20%)0.341
F (30%)0.027
Mdck2.46E-05
Ppb0.8694
Vdss1.869
Fu0.1275
Cyp1a2-inh0.856
Cyp1a2-sub0.589
Cyp2c19-inh0.683
Cyp2c19-sub0.128
Cl4.48
T120.062
H-ht0.949
Dili0.877
Roa0.308
Fdamdd0.911
Skinsen0.143
Ec0.003
Ei0.017
Respiratory0.518
Bcf0.888
Igc504.198
Lc504.894
Lc50dm4.778
Nr-ar0.021
Nr-ar-lbd0.004
Nr-ahr0.771
Nr-aromatase0.022
Nr-er0.113
Nr-er-lbd0.006
Nr-ppar-gamma0.015
Sr-are0.577
Sr-atad50.018
Sr-hse0.019
Sr-mmp0.134
Sr-p530.105
Vol414.257
Dense0.997
Flex0.292
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		3
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.63
Synth2.189
Fsp30.409
Mce-1853.419
Natural product-likeness-1.452
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted