General Information
ZINC ID/ Molecule Name ZINC000013742569
Molecular Weight (Da) 413
SMILES Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCOC[C@H]1C
Molecular Formula C27N2O2
Action Antagonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013742569
Molar Refractivity 123.359
HBA 2
HBD 0
Rotatable Bonds 5
Heavy Atoms 31
LogP 4.901
Activity (Ki) in nM 380.189
Polar Surface Area (PSA) 34.47
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013742569
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 binding0.9953165
Pharmacokinetic Properties
Number of aromatic heavy atoms19
Fraction csp30.3
Ilogp3.73
Xlogp35.02
Wlogp4.67
Mlogp3.07
Silicos-it log p5.24
Consensus log p4.35
Esol log s-5.68
Esol solubility (mg/ml)0.000854
Esol solubility (mol/l)0.00000207
Esol classModerately
Ali log s-5.48
Ali solubility (mg/ml)0.00135
Ali solubility (mol/l)0.00000328
Ali classModerately
Silicos-it logsw-8.05
Silicos-it solubility (mg/ml)0.00000369
Silicos-it solubility (mol/l)8.93E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.25
Lipinski number of violations0
Ghose number of violations1
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility3.65
Pharmacokinetic Properties
Logs-5.221
Logd4.064
Logp5.082
F (20%)0.059
F (30%)0.831
Mdck-
Ppb96.50%
Vdss2.197
Fu1.17%
Cyp1a2-inh0.646
Cyp1a2-sub0.923
Cyp2c19-inh0.645
Cyp2c19-sub0.261
Cl6.198
T120.01
H-ht0.889
Dili0.825
Roa0.331
Fdamdd0.682
Skinsen0.132
Ec0.003
Ei0.026
Respiratory0.339
Bcf2.18
Igc505.037
Lc505.897
Lc50dm6.213
Nr-ar0.132
Nr-ar-lbd0.005
Nr-ahr0.698
Nr-aromatase0.212
Nr-er0.253
Nr-er-lbd0.01
Nr-ppar-gamma0.004
Sr-are0.355
Sr-atad50.006
Sr-hse0.005
Sr-mmp0.412
Sr-p530.374
Vol445.975
Dense0.924
Flex0.179
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		4
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity-
Toxicophores3
Qed0.43
Synth2.829
Fsp30.296
Mce-1883.943
Natural product-likeness-0.898
Alarm nmr0
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted