General Information
ZINC ID/ Molecule Name ZINC000013674189
Molecular Weight (Da) 508
SMILES CN1CCCC[C@@H]1Cn1cc(C(=O)c2ccc(I)c3ccccc23)c2ccccc21
Molecular Formula C26I1N2O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013674189
Molar Refractivity 129.187
HBA 1
HBD 0
Rotatable Bonds 4
Heavy Atoms 30
LogP 6.077
Activity (Ki) in nM 5.248
Polar Surface Area (PSA) 25.24
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013674189
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 binding0.924
Pharmacokinetic Properties
Number of aromatic heavy atoms19
Fraction csp30.27
Ilogp4.24
Xlogp36.13
Wlogp5.73
Mlogp4.39
Silicos-it log p5.92
Consensus log p5.28
Esol log s-7.06
Esol solubility (mg/ml)0.0000444
Esol solubility (mol/l)8.74E-08
Esol classPoorly sol
Ali log s-6.44
Ali solubility (mg/ml)0.000184
Ali solubility (mol/l)0.00000036
Ali classPoorly sol
Silicos-it logsw-8.65
Silicos-it solubility (mg/ml)0.00000115
Silicos-it solubility (mol/l)2.25E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.05
Lipinski number of violations2
Ghose number of violations3
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.17
Pains number of alerts0
Brenk number of alerts1
Leadlikeness number of violations2
Synthetic accessibility3.55
Pharmacokinetic Properties
Logs-7.227
Logd4.755
Logp6.199
F (20%)0.074
F (30%)0.023
Mdck1.30E-05
Ppb0.9742
Vdss2.551
Fu0.0119
Cyp1a2-inh0.71
Cyp1a2-sub0.951
Cyp2c19-inh0.598
Cyp2c19-sub0.644
Cl4.64
T120.007
H-ht0.859
Dili0.943
Roa0.256
Fdamdd0.363
Skinsen0.371
Ec0.003
Ei0.018
Respiratory0.261
Bcf1.485
Igc505.456
Lc506.137
Lc50dm6.788
Nr-ar0.042
Nr-ar-lbd0.003
Nr-ahr0.798
Nr-aromatase0.511
Nr-er0.231
Nr-er-lbd0.007
Nr-ppar-gamma0.006
Sr-are0.439
Sr-atad50.004
Sr-hse0.031
Sr-mmp0.726
Sr-p530.791
Vol445.166
Dense1.141
Flex0.143
Nstereo1
Nongenotoxic carcinogenicity3
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		4
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity1
Toxicophores3
Qed0.245
Synth2.948
Fsp30.269
Mce-1885.879
Natural product-likeness-0.601
Alarm nmr1
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected