General Information
ZINC ID/ Molecule Name ZINC000028474186
Molecular Weight (Da) 560
SMILES CCCCN1C(=O)NC(c2ccc(I)cc2)(c2ccc(I)cc2)C1=O
Molecular Formula C19I2N2O2
Action Inverse Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028474186
Molar Refractivity 113.567
HBA 2
HBD 1
Rotatable Bonds 5
Heavy Atoms 25
LogP 4.991
Activity (Ki) in nM 1819.7
Polar Surface Area (PSA) 49.41
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028474186
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 binding1.1538999
Pharmacokinetic Properties
Number of aromatic heavy atoms12
Fraction csp30.26
Ilogp3.74
Xlogp34.79
Wlogp3.62
Mlogp3.99
Silicos-it log p5.37
Consensus log p4.3
Esol log s-6.36
Esol solubility (mg/ml)0.000247
Esol solubility (mol/l)0.00000044
Esol classPoorly sol
Ali log s-5.56
Ali solubility (mg/ml)0.00154
Ali solubility (mol/l)0.00000276
Ali classModerately
Silicos-it logsw-8.15
Silicos-it solubility (mg/ml)0.00000397
Silicos-it solubility (mol/l)7.10E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-6.32
Lipinski number of violations1
Ghose number of violations1
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts2
Leadlikeness number of violations2
Synthetic accessibility2.62
Pharmacokinetic Properties
Logs-6.019
Logd4.528
Logp5.661
F (20%)0.003
F (30%)0.004
Mdck-
Ppb98.04%
Vdss0.585
Fu1.09%
Cyp1a2-inh0.245
Cyp1a2-sub0.936
Cyp2c19-inh0.785
Cyp2c19-sub0.961
Cl1.172
T120.042
H-ht0.138
Dili0.959
Roa0.045
Fdamdd0.04
Skinsen0.394
Ec0.003
Ei0.008
Respiratory0.016
Bcf1.31
Igc504.54
Lc505.443
Lc50dm5.145
Nr-ar0.016
Nr-ar-lbd0.004
Nr-ahr0.608
Nr-aromatase0.021
Nr-er0.578
Nr-er-lbd0.007
Nr-ppar-gamma0.068
Sr-are0.773
Sr-atad50.01
Sr-hse0.015
Sr-mmp0.867
Sr-p530.844
Vol380.547
Dense1.471
Flex0.263
Nstereo0
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable1
Skin sensitization3
Acute aquatic toxicity-
Toxicophores0
Qed0.433
Synth2.547
Fsp30.263
Mce-1839.583
Natural product-likeness-1.102
Alarm nmr1
Bms0
Chelating0
Pfizer-
GskRejected
GoldentriangleRejected