General Information
ZINC ID/ Molecule Name ZINC000035050286
Molecular Weight (Da) 414
SMILES O=C(NC1CCCCC1)c1cn(Cc2ccccc2F)c2nc(Cl)ccc2c1=O
Molecular Formula C22Cl1F1N3O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000035050286
Molar Refractivity 109.906
HBA 3
HBD 1
Rotatable Bonds 4
Heavy Atoms 29
LogP 5.158
Activity (Ki) in nM 169.824
Polar Surface Area (PSA) 63.99
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000035050286
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 binding1.10852348
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.32
Ilogp3.97
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 accessibility2.84
Pharmacokinetic Properties
Logs-6.21
Logd3.225
Logp4.498
F (20%)0.002
F (30%)0.208
Mdck-
Ppb96.87%
Vdss1.762
Fu2.00%
Cyp1a2-inh0.486
Cyp1a2-sub0.159
Cyp2c19-inh0.804
Cyp2c19-sub0.071
Cl2.932
T120.023
H-ht0.804
Dili0.508
Roa0.497
Fdamdd0.926
Skinsen0.184
Ec0.003
Ei0.015
Respiratory0.282
Bcf1.207
Igc504.094
Lc505.118
Lc50dm6.504
Nr-ar0.12
Nr-ar-lbd0.004
Nr-ahr0.702
Nr-aromatase0.911
Nr-er0.283
Nr-er-lbd0.007
Nr-ppar-gamma0.781
Sr-are0.609
Sr-atad50.021
Sr-hse0.483
Sr-mmp0.576
Sr-p530.756
Vol402.964
Dense1.025
Flex0.2
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl1
Nonbiodegradable2
Skin sensitization0
Acute aquatic toxicity-
Toxicophores0
Qed0.648
Synth2.337
Fsp30.318
Mce-1853.103
Natural product-likeness-1.562
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted