General Information
ZINC ID/ Molecule Name ZINC000147458294
Molecular Weight (Da) 366
SMILES O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN1C1CCOCC1
Molecular Formula C17Cl1N3O2S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000147458294
Molar Refractivity 94.532
HBA 3
HBD 1
Rotatable Bonds 3
Heavy Atoms 24
LogP 2.639
Activity (Ki) in nM 128.825
Polar Surface Area (PSA) 82.7
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000147458294
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 binding0.98214435
Pharmacokinetic Properties
Number of aromatic heavy atoms9
Fraction csp30.53
Ilogp3.16
Xlogp33.51
Wlogp2.96
Mlogp2.33
Silicos-it log p3.73
Consensus log p3.14
Esol log s-4.33
Esol solubility (mg/ml)1.70E-02
Esol solubility (mol/l)4.64E-05
Esol classModerately
Ali log s-4.93
Ali solubility (mg/ml)4.30E-03
Ali solubility (mol/l)1.17E-05
Ali classModerately
Silicos-it logsw-4.65
Silicos-it solubility (mg/ml)8.23E-03
Silicos-it solubility (mol/l)2.25E-05
Silicos-it classModerately soluble
Pgp substrate
Log kp (cm/s)-6.04
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 accessibility3.76
Pharmacokinetic Properties
Logs-2.206
Logd3.157
Logp3.047
F (20%)0.005
F (30%)0.01
Mdck2.18E-05
Ppb0.7644
Vdss1.992
Fu0.1752
Cyp1a2-inh0.649
Cyp1a2-sub0.913
Cyp2c19-inh0.596
Cyp2c19-sub0.269
Cl7.109
T120.429
H-ht0.968
Dili0.926
Roa0.898
Fdamdd0.499
Skinsen0.102
Ec0.003
Ei0.014
Respiratory0.76
Bcf0.63
Igc502.358
Lc503.222
Lc50dm4.913
Nr-ar0.006
Nr-ar-lbd0.002
Nr-ahr0.944
Nr-aromatase0.051
Nr-er0.27
Nr-er-lbd0.013
Nr-ppar-gamma0.003
Sr-are0.525
Sr-atad50.036
Sr-hse0.014
Sr-mmp0.668
Sr-p530.611
Vol339.471
Dense1.075
Flex23
Nstereo0.13
Nongenotoxic carcinogenicity1
Ld50 oral1
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization2
Acute aquatic toxicity0
Toxicophores1
Qed2
Synth0.89
Fsp33.432
Mce-180.529
Natural product-likeness73.846
Alarm nmr-1.608
Bms3
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted