General Information
ZINC ID/ Molecule Name ZINC000027842160
Molecular Weight (Da) 403
SMILES CC1=CC[C@H]2[C@@H](C1)c1c(O)cc(CC#CCCCBr)cc1OC2(C)C
Molecular Formula C22Br1O2
Action Partial Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000027842160
Molar Refractivity 102.547
HBA 2
HBD 1
Rotatable Bonds 4
Heavy Atoms 25
LogP 6.342
Activity (Ki) in nM 1.2023
Polar Surface Area (PSA) 29.46
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000027842160
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 binding0.93
Pharmacokinetic Properties
Number of aromatic heavy atoms6
Fraction csp30.55
Ilogp4.26
Xlogp37.05
Wlogp5.8
Mlogp4.85
Silicos-it log p6.03
Consensus log p5.6
Esol log s-6.76
Esol solubility (mg/ml)0.0000698
Esol solubility (mol/l)0.00000017
Esol classPoorly sol
Ali log s-7.49
Ali solubility (mg/ml)0.0000132
Ali solubility (mol/l)3.27E-08
Ali classPoorly sol
Silicos-it logsw-6.42
Silicos-it solubility (mg/ml)0.000155
Silicos-it solubility (mol/l)0.00000038
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-3.75
Lipinski number of violations1
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 alerts3
Leadlikeness number of violations2
Synthetic accessibility4.47
Pharmacokinetic Properties
Logs-4.082
Logd4.859
Logp6.913
F (20%)0.95
F (30%)0.752
Mdck-
Ppb98.73%
Vdss5.509
Fu1.10%
Cyp1a2-inh0.341
Cyp1a2-sub0.67
Cyp2c19-inh0.944
Cyp2c19-sub0.519
Cl3.41
T120.096
H-ht0.943
Dili0.727
Roa0.361
Fdamdd0.941
Skinsen0.874
Ec0.008
Ei0.439
Respiratory0.876
Bcf2.853
Igc504.954
Lc505.935
Lc50dm6.361
Nr-ar0.034
Nr-ar-lbd0.03
Nr-ahr0.797
Nr-aromatase0.732
Nr-er0.353
Nr-er-lbd0.336
Nr-ppar-gamma0.896
Sr-are0.875
Sr-atad50.014
Sr-hse0.846
Sr-mmp0.931
Sr-p530.878
Vol384.444
Dense1.046
Flex0.176
Nstereo2
Nongenotoxic carcinogenicity1
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		4
Surechembl0
Nonbiodegradable0
Skin sensitization2
Acute aquatic toxicity-
Toxicophores5
Qed0.303
Synth4.001
Fsp30.545
Mce-1862.588
Natural product-likeness2.202
Alarm nmr1
Bms1
Chelating0
Pfizer-
GskRejected
GoldentriangleAccepted