General Information
ZINC ID/ Molecule Name ZINC000013742549
Molecular Weight (Da) 377
SMILES CCc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
Molecular Formula C24N2O2
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013742549
Molar Refractivity 112.133
HBA 2
HBD 0
Rotatable Bonds 6
Heavy Atoms 28
LogP 4.557
Activity (Ki) in nM 309.03
Polar Surface Area (PSA) 34.47
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013742549
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 binding0.90449541
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.38
Ilogp3.96
Xlogp34.14
Wlogp3.69
Mlogp2.64
Silicos-it log p5.01
Consensus log p3.89
Esol log s-4.78
Esol solubility (mg/ml)0.00621
Esol solubility (mol/l)0.0000165
Esol classModerately
Ali log s-4.57
Ali solubility (mg/ml)0.0101
Ali solubility (mol/l)0.0000268
Ali classModerately
Silicos-it logsw-7.04
Silicos-it solubility (mg/ml)0.0000344
Silicos-it solubility (mol/l)9.14E-08
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.66
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 accessibility3.04
Pharmacokinetic Properties
Logs-4.718
Logd3.943
Logp4.413
F (20%)0.018
F (30%)0.453
Mdck-
Ppb95.77%
Vdss2.758
Fu1.89%
Cyp1a2-inh0.583
Cyp1a2-sub0.874
Cyp2c19-inh0.748
Cyp2c19-sub0.222
Cl8.84
T120.018
H-ht0.519
Dili0.761
Roa0.585
Fdamdd0.072
Skinsen0.136
Ec0.003
Ei0.016
Respiratory0.368
Bcf1.829
Igc504.384
Lc505.77
Lc50dm5.916
Nr-ar0.04
Nr-ar-lbd0.007
Nr-ahr0.514
Nr-aromatase0.2
Nr-er0.26
Nr-er-lbd0.052
Nr-ppar-gamma0.004
Sr-are0.491
Sr-atad50.011
Sr-hse0.006
Sr-mmp0.108
Sr-p530.094
Vol407.917
Dense0.922
Flex0.261
Nstereo0
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity-
Toxicophores3
Qed0.608
Synth2.154
Fsp30.375
Mce-1847.091
Natural product-likeness-1.166
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted