General Information
ZINC ID/ Molecule Name ZINC000013674201
Molecular Weight (Da) 472
SMILES Cc1c(C(=O)c2ccc(I)cc2)c2ccccc2n1C[C@H]1CCCCN1C
Molecular Formula C23I1N2O1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000013674201
Molar Refractivity 117.636
HBA 1
HBD 0
Rotatable Bonds 4
Heavy Atoms 27
LogP 5.451
Activity (Ki) in nM 794.328
Polar Surface Area (PSA) 25.24
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000013674201
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		+
Biodegradation0
Glucocorticoid receptor binding+
Thyroid receptor binding+
Androgen receptor binding+
Plasma protein binding0.93607175
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.35
Ilogp3.9
Xlogp35.28
Wlogp4.89
Mlogp3.97
Silicos-it log p5.42
Consensus log p4.69
Esol log s-6.24
Esol solubility (mg/ml)0.00027
Esol solubility (mol/l)0.00000057
Esol classPoorly sol
Ali log s-5.56
Ali solubility (mg/ml)0.0013
Ali solubility (mol/l)0.00000275
Ali classModerately
Silicos-it logsw-7.4
Silicos-it solubility (mg/ml)0.0000189
Silicos-it solubility (mol/l)0.00000004
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.43
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations1
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts1
Leadlikeness number of violations2
Synthetic accessibility3.53
Pharmacokinetic Properties
Logs-6.617
Logd4.31
Logp5.526
F (20%)0.009
F (30%)0.006
Mdck1.34E-05
Ppb0.9592
Vdss2.311
Fu0.0326
Cyp1a2-inh0.661
Cyp1a2-sub0.962
Cyp2c19-inh0.488
Cyp2c19-sub0.855
Cl3.904
T120.013
H-ht0.749
Dili0.87
Roa0.392
Fdamdd0.876
Skinsen0.108
Ec0.003
Ei0.013
Respiratory0.284
Bcf2.106
Igc505.257
Lc506.481
Lc50dm6.743
Nr-ar0.123
Nr-ar-lbd0.002
Nr-ahr0.541
Nr-aromatase0.054
Nr-er0.338
Nr-er-lbd0.005
Nr-ppar-gamma0.009
Sr-are0.235
Sr-atad50.003
Sr-hse0.009
Sr-mmp0.48
Sr-p530.368
Vol407.107
Dense1.16
Flex0.174
Nstereo1
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization1
Acute aquatic toxicity1
Toxicophores3
Qed0.382
Synth2.826
Fsp30.348
Mce-1873.097
Natural product-likeness-0.786
Alarm nmr1
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleAccepted