General Information
ZINC ID/ Molecule Name ZINC000084669240
Molecular Weight (Da) 409
SMILES CC1(C)Oc2cc(C(=O)c3csc4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
Molecular Formula C24O4S1
Action Agonist
Physicochemical Details
ZINC ID/ Molecule Name ZINC000084669240
Molar Refractivity 113.011
HBA 4
HBD 2
Rotatable Bonds 2
Heavy Atoms 29
LogP 4.573
Activity (Ki) in nM 33.884
Polar Surface Area (PSA) 95
Pharmacokinetic Properties
ZINC ID/ Molecule NameZINC000084669240
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 binding1.03566598
Pharmacokinetic Properties
Number of aromatic heavy atoms15
Fraction csp30.38
Ilogp3.31
Xlogp34.83
Wlogp5.25
Mlogp3.17
Silicos-it log p5.54
Consensus log p4.42
Esol log s-5.67
Esol solubility (mg/ml)0.000881
Esol solubility (mol/l)0.00000216
Esol classModerately
Ali log s-6.56
Ali solubility (mg/ml)0.000113
Ali solubility (mol/l)0.00000027
Ali classPoorly sol
Silicos-it logsw-6.32
Silicos-it solubility (mg/ml)0.000194
Silicos-it solubility (mol/l)0.00000047
Silicos-it classPoorly soluble
Pgp substrate
Log kp (cm/s)-5.36
Lipinski number of violations0
Ghose number of violations0
Veber number of violations0
Egan number of violations0
Muegge number of violations0
Bioavailability score0.55
Pains number of alerts0
Brenk number of alerts0
Leadlikeness number of violations2
Synthetic accessibility4.41
Pharmacokinetic Properties
Logs-4.525
Logd4.267
Logp5.574
F (20%)0.008
F (30%)0.01
Mdck1.38E-05
Ppb1.0032
Vdss0.657
Fu0.0071
Cyp1a2-inh0.777
Cyp1a2-sub0.76
Cyp2c19-inh0.874
Cyp2c19-sub0.272
Cl3.83
T120.057
H-ht0.947
Dili0.699
Roa0.763
Fdamdd0.942
Skinsen0.047
Ec0.003
Ei0.028
Respiratory0.773
Bcf1.709
Igc505.234
Lc506.284
Lc50dm6.488
Nr-ar0.066
Nr-ar-lbd0.04
Nr-ahr0.979
Nr-aromatase0.899
Nr-er0.801
Nr-er-lbd0.907
Nr-ppar-gamma0.965
Sr-are0.889
Sr-atad50.179
Sr-hse0.906
Sr-mmp0.987
Sr-p530.934
Vol413.456
Dense0.987
Flex0.074
Nstereo3
Nongenotoxic carcinogenicity0
Ld50 oral0
Genotoxic carcinogenicity
mutagenicity		0
Surechembl0
Nonbiodegradable0
Skin sensitization2
Acute aquatic toxicity0
Toxicophores3
Qed0.568
Synth3.689
Fsp30.375
Mce-1899.303
Natural product-likeness0.951
Alarm nmr1
Bms0
Chelating0
Pfizer0
GskRejected
GoldentriangleAccepted