General Information
ZINC ID/ Molecule Name ZINC000028826594
Molecular Weight (Da) 526
SMILES C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([C@]2(CCCCCC)CC2(Br)Br)cc1O
Molecular Formula C25Br2O2
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000028826594
Molar Refractivity 130.182
HBA 2
HBD 2
Rotatable Bonds 8
Heavy Atoms 29
LogP 8.222
Activity (Ki) in nM 63.096
Polar Surface Area (PSA) 40.46
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000028826594
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 binding1.18508434
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.6
Ilogp4.74
Xlogp38.86
Wlogp8.21
Mlogp5.76
Silicos-it log p7.76
Consensus log p7.07
Esol log s-8.31
Esol solubility (mg/ml)0.00000258
Esol solubility (mol/l)4.90E-09
Esol classPoorly sol
Ali log s-9.59
Ali solubility (mg/ml)0.00000013
Ali solubility (mol/l)2.54E-10
Ali classPoorly sol
Silicos-it logsw-8.14
Silicos-it solubility (mg/ml)0.00000383
Silicos-it solubility (mol/l)7.28E-09
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.22
Lipinski number of violations2
Ghose number of violations3
Veber number of violations0
Egan number of violations1
Muegge number of violations1
Bioavailability score0.17
Pains number of alerts0
Brenk number of alerts2
Leadlikeness number of violations3
Synthetic accessibility5
Pharmacokinetic Properties
Logs-4.837
Logd5.053
Logp7.931
F (20%)0.933
F (30%)0.996
Mdck1.14E-05
Ppb1.0024
Vdss8.4
Fu0.0218
Cyp1a2-inh0.505
Cyp1a2-sub0.858
Cyp2c19-inh0.962
Cyp2c19-sub0.862
Cl1.794
T120.026
H-ht0.448
Dili0.106
Roa0.693
Fdamdd0.977
Skinsen0.739
Ec0.005
Ei0.821
Respiratory0.935
Bcf1.666
Igc505.373
Lc507.014
Lc50dm7.091
Nr-ar0.033
Nr-ar-lbd0.898
Nr-ahr0.339
Nr-aromatase0.941
Nr-er0.915
Nr-er-lbd0.948
Nr-ppar-gamma0.981
Sr-are0.98
Sr-atad50.77
Sr-hse0.988
Sr-mmp0.991
Sr-p530.991
Vol458.252
Dense1.144
Flex0.5
Nstereo3
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		2
Surechembl0
Nonbiodegradable1
Skin sensitization4
Acute aquatic toxicity1
Toxicophores1
Qed0.204
Synth4.306
Fsp30.6
Mce-1877.05
Natural product-likeness1.787
Alarm nmr2
Bms0
Chelating0
Pfizer1
GskRejected
GoldentriangleRejected