General Information
ZINC ID ZINC000035050287
Molecular Weight (Da)390
SMILESCc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CCc3ccccc3)c2n1
Molecular FormulaC24N3O2
ActionAgonist
Chemical Structure
Physicochemical Details
Molar Refractivity113.478
HBA3
HBD1
Rotatable Bonds5
Heavy Atoms29
LogP4.68
Activity (Ki) in nM16.218
Polar Surface Area (PSA)63.99
Chemical Structure
Pharmacokinetic Properties (AdmetSAR)
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-
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 binding1.00349462
Chemical Structure
Pharmacokinetic Properties (SwissADME)
Number of aromatic heavy atoms16
Fraction csp30.38
Ilogp3.68
Xlogp34.01
Wlogp4.01
Mlogp3.05
Silicos-it log p4.57
Consensus log p3.86
Esol log s-4.79
Esol solubility (mg/ml)6.27E-03
Esol solubility (mol/l)1.61E-05
Esol classModerately
Ali log s-5.06
Ali solubility (mg/ml)3.42E-03
Ali solubility (mol/l)8.79E-06
Ali classModerately
Silicos-it logsw-7.49
Silicos-it solubility (mg/ml)1.26E-05
Silicos-it solubility (mol/l)3.23E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.83
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 accessibility2.93
Chemical Structure
Pharmacokinetic Properties (ADMETLab)
Logs-5.361
Logd3.556
Logp4.326
F (20%)0.143
F (30%)0.99
Mdck1.86E-05
Ppb0.9412
Vdss3.283
Fu0.034
Cyp1a2-inh0.44
Cyp1a2-sub0.522
Cyp2c19-inh0.799
Cyp2c19-sub0.121
Cl2.849
T120.081
H-ht0.684
Dili0.706
Roa0.747
Fdamdd0.859
Skinsen0.522
Ec0.003
Ei0.013
Respiratory0.422
Bcf0.827
Igc504.327
Lc504.769
Lc50dm5.411
Nr-ar0.137
Nr-ar-lbd0.004
Nr-ahr0.43
Nr-aromatase0.795
Nr-er0.313
Nr-er-lbd0.01
Nr-ppar-gamma0.182
Sr-are0.501
Sr-atad50.281
Sr-hse0.369
Sr-mmp0.402
Sr-p530.531
Vol416.277
Dense0.935
Flex25
Nstereo0.24
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity mutagenicity0
Surechembl0
Nonbiodegradable0
Skin sensitization1
Acute aquatic toxicity0
Toxicophores0
Qed0
Synth0.717
Fsp32.206
Mce-180.375
Natural product-likeness49.636
Alarm nmr-1.132
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleRejected