General Information
ZINC ID/ Molecule Name ZINC000035050292
Molecular Weight (Da) 414
SMILES O=C(NC1CCCCC1)c1cn(Cc2ccc(F)cc2)c2nc(Cl)ccc2c1=O
Molecular Formula C22Cl1F1N3O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000035050292
Molar Refractivity 109.906
HBA 3
HBD 1
Rotatable Bonds 4
Heavy Atoms 29
LogP 5.158
Activity (Ki) in nM 21.38
Polar Surface Area (PSA) 63.99
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000035050292
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 binding1.09269833
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.32
Ilogp3.99
Xlogp34.81
Wlogp4.72
Mlogp3.21
Silicos-it log p4.72
Consensus log p4.29
Esol log s-5.51
Esol solubility (mg/ml)0.00127
Esol solubility (mol/l)0.00000306
Esol classModerately
Ali log s-5.89
Ali solubility (mg/ml)0.000538
Ali solubility (mol/l)0.0000013
Ali classModerately
Silicos-it logsw-7.57
Silicos-it solubility (mg/ml)0.000011
Silicos-it solubility (mol/l)2.67E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.41
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 alerts1
Leadlikeness number of violations2
Synthetic accessibility2.8
Pharmacokinetic Properties
Logs-6.465
Logd3.322
Logp4.538
F (20%)0.002
F (30%)0.062
Mdck1.79E-05
Ppb0.9731
Vdss1.978
Fu0.0195
Cyp1a2-inh0.372
Cyp1a2-sub0.157
Cyp2c19-inh0.717
Cyp2c19-sub0.072
Cl2.97
T120.023
H-ht0.628
Dili0.564
Roa0.507
Fdamdd0.918
Skinsen0.216
Ec0.003
Ei0.013
Respiratory0.318
Bcf1.414
Igc504.385
Lc505.212
Lc50dm6.599
Nr-ar0.039
Nr-ar-lbd0.003
Nr-ahr0.691
Nr-aromatase0.914
Nr-er0.253
Nr-er-lbd0.006
Nr-ppar-gamma0.795
Sr-are0.597
Sr-atad50.01
Sr-hse0.574
Sr-mmp0.56
Sr-p530.666
Vol402.964
Dense1.025
Flex0.2
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity1
Toxicophores0
Qed0.648
Synth2.289
Fsp30.318
Mce-1853.103
Natural product-likeness-1.416
Alarm nmr0
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted