General Information
ZINC ID/ Molecule Name ZINC000045338490
Molecular Weight (Da) 461
SMILES CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(Cl)cc3)c(Cl)nc12
Molecular Formula C24Cl2N2O3
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000045338490
Molar Refractivity 124.895
HBA 4
HBD 1
Rotatable Bonds 10
Heavy Atoms 31
LogP 6.422
Activity (Ki) in nM 1000
Polar Surface Area (PSA) 60.45
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000045338490
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 binding0.90196204
Pharmacokinetic Properties
Number of aromatic heavy atoms16
Fraction csp30.33
Ilogp4.65
Xlogp36.75
Wlogp6.09
Mlogp3.93
Silicos-it log p6.83
Consensus log p5.65
Esol log s-6.61
Esol solubility (mg/ml)1.14E-04
Esol solubility (mol/l)2.46E-07
Esol classPoorly sol
Ali log s-7.83
Ali solubility (mg/ml)6.90E-06
Ali solubility (mol/l)1.50E-08
Ali classPoorly sol
Silicos-it logsw-10
Silicos-it solubility (mg/ml)4.64E-08
Silicos-it solubility (mol/l)1.00E-10
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-4.32
Lipinski number of violations0
Ghose number of violations1
Veber number of violations1
Egan number of violations1
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts1
Leadlikeness number of violations3
Synthetic accessibility3.14
Pharmacokinetic Properties
Logs-5.563
Logd4.313
Logp5.642
F (20%)0.002
F (30%)0.004
Mdck9.84E-06
Ppb1.0009
Vdss0.707
Fu0.0114
Cyp1a2-inh0.64
Cyp1a2-sub0.717
Cyp2c19-inh0.946
Cyp2c19-sub0.144
Cl5.099
T120.095
H-ht0.295
Dili0.841
Roa0.169
Fdamdd0.834
Skinsen0.258
Ec0.003
Ei0.011
Respiratory0.336
Bcf2.586
Igc505.139
Lc506.672
Lc50dm6.621
Nr-ar0.021
Nr-ar-lbd0.013
Nr-ahr0.89
Nr-aromatase0.79
Nr-er0.519
Nr-er-lbd0.019
Nr-ppar-gamma0.962
Sr-are0.905
Sr-atad50.783
Sr-hse0.731
Sr-mmp0.767
Sr-p530.881
Vol453.049
Dense1.016
Flex18
Nstereo0.611
Nongenotoxic carcinogenicity0
Ld50 oral1
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization2
Acute aquatic toxicity2
Toxicophores1
Qed1
Synth0.293
Fsp32.282
Mce-180.333
Natural product-likeness18
Alarm nmr-0.768
Bms2
Chelating1
Pfizer2
GskRejected
GoldentriangleRejected