General Information
ZINC ID/ Molecule Name ZINC000028955223
Molecular Weight (Da) 458
SMILES CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CN(C3CCCC3)C2)CC1
Molecular Formula C25N3O3S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028955223
Molar Refractivity 125.932
HBA 3
HBD 0
Rotatable Bonds 4
Heavy Atoms 32
LogP 4.43
Activity (Ki) in nM 0.501
Polar Surface Area (PSA) 71
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028955223
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 binding0.52492088
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.64
Ilogp4.04
Xlogp33.92
Wlogp4.37
Mlogp3.85
Silicos-it log p2.97
Consensus log p3.83
Esol log s-5.03
Esol solubility (mg/ml)0.00432
Esol solubility (mol/l)0.00000944
Esol classModerately
Ali log s-5.11
Ali solubility (mg/ml)0.00355
Ali solubility (mol/l)0.00000776
Ali classModerately
Silicos-it logsw-4.95
Silicos-it solubility (mg/ml)0.00516
Silicos-it solubility (mol/l)0.0000113
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.31
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 alerts0
Leadlikeness number of violations2
Synthetic accessibility4.52
Pharmacokinetic Properties
Logs-4.981
Logd3.958
Logp4.289
F (20%)0.055
F (30%)0.015
Mdck2.38E-05
Ppb0.6856
Vdss1.84
Fu0.2873
Cyp1a2-inh0.062
Cyp1a2-sub0.248
Cyp2c19-inh0.627
Cyp2c19-sub0.63
Cl5.137
T120.142
H-ht0.985
Dili0.954
Roa0.302
Fdamdd0.939
Skinsen0.065
Ec0.003
Ei0.009
Respiratory0.555
Bcf1.497
Igc504.329
Lc505.415
Lc50dm3.986
Nr-ar0.005
Nr-ar-lbd0.003
Nr-ahr0.165
Nr-aromatase0.862
Nr-er0.142
Nr-er-lbd0.716
Nr-ppar-gamma0.202
Sr-are0.592
Sr-atad50.003
Sr-hse0.445
Sr-mmp0.304
Sr-p530.452
Vol462.861
Dense0.988
Flex0.179
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.684
Synth2.822
Fsp30.64
Mce-1877.561
Natural product-likeness-0.878
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted