General Information
ZINC ID/ Molecule Name ZINC000028955383
Molecular Weight (Da) 486
SMILES CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CCC1CCCCC1)C2
Molecular Formula C27N3O3S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028955383
Molar Refractivity 135.524
HBA 3
HBD 0
Rotatable Bonds 6
Heavy Atoms 34
LogP 5.228
Activity (Ki) in nM 1995.262
Polar Surface Area (PSA) 71
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028955383
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 binding0.389
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.67
Ilogp4.55
Xlogp35.32
Wlogp5.01
Mlogp4.25
Silicos-it log p3.78
Consensus log p4.58
Esol log s-5.94
Esol solubility (mg/ml)0.000562
Esol solubility (mol/l)0.00000116
Esol classModerately
Ali log s-6.56
Ali solubility (mg/ml)0.000133
Ali solubility (mol/l)0.00000027
Ali classPoorly sol
Silicos-it logsw-5.98
Silicos-it solubility (mg/ml)0.000513
Silicos-it solubility (mol/l)0.00000106
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-5.49
Lipinski number of violations1
Ghose number of violations3
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility4.06
Pharmacokinetic Properties
Logs-5.732
Logd4.276
Logp5.244
F (20%)0.196
F (30%)0.028
Mdck1.91E-05
Ppb0.7412
Vdss1.943
Fu0.2221
Cyp1a2-inh0.073
Cyp1a2-sub0.795
Cyp2c19-inh0.724
Cyp2c19-sub0.61
Cl5.376
T120.049
H-ht0.975
Dili0.92
Roa0.107
Fdamdd0.944
Skinsen0.138
Ec0.003
Ei0.01
Respiratory0.575
Bcf1.398
Igc504.832
Lc505.572
Lc50dm4.253
Nr-ar0.008
Nr-ar-lbd0.005
Nr-ahr0.119
Nr-aromatase0.933
Nr-er0.199
Nr-er-lbd0.814
Nr-ppar-gamma0.201
Sr-are0.576
Sr-atad50.007
Sr-hse0.835
Sr-mmp0.163
Sr-p530.711
Vol497.453
Dense0.976
Flex0.241
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization0
Acute aquatic toxicity0
Toxicophores2
Qed0.578
Synth2.815
Fsp30.667
Mce-1874.756
Natural product-likeness-1.132
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted